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/ID_30-048ddfda/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_30-048ddfda/inputs/seq.fa: 2 curr_seq: _UCCCAGACUCAAGUGAUCCUU_ curr_seq: _AAGGAUCACUUGAGUCUGGGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UCCCAGACUCAAGUGAUCCUU chainId: B, chainSeq: AAGGAUCACUUGAGUCUGGGA 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/ID_30-048ddfda/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_30-048ddfda/inputs/seq.fa: 2 curr_seq: _UCCCAGACUCAAGUGAUCCUU_ curr_seq: _AAGGAUCACUUGAGUCUGGGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UCCCAGACUCAAGUGAUCCUU chainId: B, chainSeq: AAGGAUCACUUGAGUCUGGGA 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/ID_30-048ddfda/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_30-048ddfda/inputs/seq.fa: 2 curr_seq: _UCCCAGACUCAAGUGAUCCUU_ curr_seq: _AAGGAUCACUUGAGUCUGGGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UCCCAGACUCAAGUGAUCCUU chainId: B, chainSeq: AAGGAUCACUUGAGUCUGGGA 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/ID_30-048ddfda/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_30-048ddfda/inputs/seq.fa: 2 curr_seq: _UCCCAGACUCAAGUGAUCCUU_ curr_seq: _AAGGAUCACUUGAGUCUGGGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UCCCAGACUCAAGUGAUCCUU chainId: B, chainSeq: AAGGAUCACUUGAGUCUGGGA 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/ID_30-048ddfda/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_30-048ddfda/inputs/seq.fa: 2 curr_seq: _UCCCAGACUCAAGUGAUCCUU_ curr_seq: _AAGGAUCACUUGAGUCUGGGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UCCCAGACUCAAGUGAUCCUU chainId: B, chainSeq: AAGGAUCACUUGAGUCUGGGA 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/ID_30-048ddfda/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_30-048ddfda/inputs/seq.fa: 2 curr_seq: _UCCCAGACUCAAGUGAUCCUU_ curr_seq: _AAGGAUCACUUGAGUCUGGGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UCCCAGACUCAAGUGAUCCUU chainId: B, chainSeq: AAGGAUCACUUGAGUCUGGGA 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/ID_30-048ddfda/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_30-048ddfda/inputs/seq.fa: 2 curr_seq: _UCCCAGACUCAAGUGAUCCUU_ curr_seq: _AAGGAUCACUUGAGUCUGGGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UCCCAGACUCAAGUGAUCCUU chainId: B, chainSeq: AAGGAUCACUUGAGUCUGGGA 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/ID_30-048ddfda/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_30-048ddfda/inputs/seq.fa: 2 curr_seq: _UCCCAGACUCAAGUGAUCCUU_ curr_seq: _AAGGAUCACUUGAGUCUGGGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UCCCAGACUCAAGUGAUCCUU chainId: B, chainSeq: AAGGAUCACUUGAGUCUGGGA 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/ID_30-048ddfda/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_30-048ddfda/inputs/seq.fa: 2 curr_seq: _UCCCAGACUCAAGUGAUCCUU_ curr_seq: _AAGGAUCACUUGAGUCUGGGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UCCCAGACUCAAGUGAUCCUU chainId: B, chainSeq: AAGGAUCACUUGAGUCUGGGA 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/ID_30-048ddfda/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_30-048ddfda/inputs/seq.fa: 2 curr_seq: _UCCCAGACUCAAGUGAUCCUU_ curr_seq: _AAGGAUCACUUGAGUCUGGGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UCCCAGACUCAAGUGAUCCUU chainId: B, chainSeq: AAGGAUCACUUGAGUCUGGGA 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: 647.146001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 647.146001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.747681 (E_RNA) where: Base-Base interactions energy: -8.929 where: short stacking energy: -8.929 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.452 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 647.146001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 647.146001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.747681 (E_RNA) where: Base-Base interactions energy: -8.929 where: short stacking energy: -8.929 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.452 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 647.146001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 647.146001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.747681 (E_RNA) where: Base-Base interactions energy: -8.929 where: short stacking energy: -8.929 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.452 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 647.146001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 647.146001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.747681 (E_RNA) where: Base-Base interactions energy: -8.929 where: short stacking energy: -8.929 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.452 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 647.146001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 647.146001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.747681 (E_RNA) where: Base-Base interactions energy: -8.929 where: short stacking energy: -8.929 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.452 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 647.146001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 647.146001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.747681 (E_RNA) where: Base-Base interactions energy: -8.929 where: short stacking energy: -8.929 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.452 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 647.146001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 647.146001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.747681 (E_RNA) where: Base-Base interactions energy: -8.929 where: short stacking energy: -8.929 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.452 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 647.146001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 647.146001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.747681 (E_RNA) where: Base-Base interactions energy: -8.929 where: short stacking energy: -8.929 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.452 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 647.146001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 647.146001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.747681 (E_RNA) where: Base-Base interactions energy: -8.929 where: short stacking energy: -8.929 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.452 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 647.146001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 647.146001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.747681 (E_RNA) where: Base-Base interactions energy: -8.929 where: short stacking energy: -8.929 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.452 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -322.952712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.952712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.349083 (E_RNA) where: Base-Base interactions energy: -215.716 where: short stacking energy: -85.241 Base-Backbone interact. energy: -0.244 local terms energy: -121.589236 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -22.057 Dist. restrs. and SS energy: 14.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -322.908423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.908423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.158028 (E_RNA) where: Base-Base interactions energy: -230.900 where: short stacking energy: -88.676 Base-Backbone interact. energy: 0.625 local terms energy: -108.883057 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -17.927 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -22.550 Dist. restrs. and SS energy: 16.250 (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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -343.248740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.248740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.523485 (E_RNA) where: Base-Base interactions energy: -246.998 where: short stacking energy: -85.761 Base-Backbone interact. energy: -0.438 local terms energy: -106.087242 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -11.228 tors. eta vs tors. theta energy: -25.396 Dist. restrs. and SS energy: 10.275 (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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -376.549532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.549532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.990915 (E_RNA) where: Base-Base interactions energy: -273.446 where: short stacking energy: -92.663 Base-Backbone interact. energy: -0.126 local terms energy: -108.510857 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -15.871 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -26.038 Dist. restrs. and SS energy: 5.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -379.925423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.925423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.088302 (E_RNA) where: Base-Base interactions energy: -276.550 where: short stacking energy: -101.779 Base-Backbone interact. energy: -0.239 local terms energy: -116.826298 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -24.531 Dist. restrs. and SS energy: 11.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.527 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -346.164987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.164987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.399765 (E_RNA) where: Base-Base interactions energy: -258.961 where: short stacking energy: -92.154 Base-Backbone interact. energy: -0.365 local terms energy: -98.073209 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -16.963 flat angles C4'-P-C4' energy: -18.861 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -22.741 Dist. restrs. and SS energy: 11.235 (S_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: -370.079685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.079685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.568431 (E_RNA) where: Base-Base interactions energy: -265.581 where: short stacking energy: -84.741 Base-Backbone interact. energy: 0.153 local terms energy: -114.140110 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -22.045 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -26.309 Dist. restrs. and SS energy: 9.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -298.477717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.477717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.623035 (E_RNA) where: Base-Base interactions energy: -221.922 where: short stacking energy: -83.386 Base-Backbone interact. energy: -0.425 local terms energy: -86.369966 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -18.058 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: -18.218 Dist. restrs. and SS energy: 10.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -305.833330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.833330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.923134 (E_RNA) where: Base-Base interactions energy: -226.924 where: short stacking energy: -87.225 Base-Backbone interact. energy: -0.394 local terms energy: -102.236800 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -19.910 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -27.986 Dist. restrs. and SS energy: 18.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.631 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -325.160772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.160772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.156577 (E_RNA) where: Base-Base interactions energy: -242.436 where: short stacking energy: -95.678 Base-Backbone interact. energy: 0.989 local terms energy: -99.349313 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -12.328 flat angles C4'-P-C4' energy: -20.270 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -25.016 Dist. restrs. and SS energy: 14.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -403.210760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.210760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.357161 (E_RNA) where: Base-Base interactions energy: -308.225 where: short stacking energy: -102.287 Base-Backbone interact. energy: -0.467 local terms energy: -101.041119 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -33.977 flat angles C4'-P-C4' energy: -9.834 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -19.576 Dist. restrs. and SS energy: 6.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -409.469813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.469813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.424402 (E_RNA) where: Base-Base interactions energy: -293.417 where: short stacking energy: -108.080 Base-Backbone interact. energy: -0.530 local terms energy: -125.477189 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -24.266 Dist. restrs. and SS energy: 9.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -376.985140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.985140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.928087 (E_RNA) where: Base-Base interactions energy: -280.214 where: short stacking energy: -92.215 Base-Backbone interact. energy: -0.137 local terms energy: -110.131450 where: bonds (distance) C4'-P energy: -30.771 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -22.195 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -19.724 Dist. restrs. and SS energy: 11.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.555 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -411.120822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.120822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.456755 (E_RNA) where: Base-Base interactions energy: -291.872 where: short stacking energy: -104.493 Base-Backbone interact. energy: -0.126 local terms energy: -126.458992 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -26.293 Dist. restrs. and SS energy: 7.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -449.342239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.342239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.335739 (E_RNA) where: Base-Base interactions energy: -337.051 where: short stacking energy: -124.047 Base-Backbone interact. energy: -0.954 local terms energy: -116.331033 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -22.190 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -31.060 Dist. restrs. and SS energy: 4.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -390.603386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.603386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.867542 (E_RNA) where: Base-Base interactions energy: -288.677 where: short stacking energy: -106.308 Base-Backbone interact. energy: 2.214 local terms energy: -114.866780 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: -25.622 Dist. restrs. and SS energy: 10.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -384.467595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.467595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.849541 (E_RNA) where: Base-Base interactions energy: -278.504 where: short stacking energy: -95.854 Base-Backbone interact. energy: -0.565 local terms energy: -113.781080 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -20.050 Dist. restrs. and SS energy: 8.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -319.159624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.159624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.413248 (E_RNA) where: Base-Base interactions energy: -230.704 where: short stacking energy: -84.491 Base-Backbone interact. energy: 1.274 local terms energy: -110.287272 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -21.312 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -24.733 Dist. restrs. and SS energy: 17.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.304 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -315.062064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.062064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.444391 (E_RNA) where: Base-Base interactions energy: -230.101 where: short stacking energy: -98.438 Base-Backbone interact. energy: -0.192 local terms energy: -96.383507 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -14.553 flat angles P-C4'-P energy: -7.667 tors. eta vs tors. theta energy: -26.513 Dist. restrs. and SS energy: 11.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -390.350432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.350432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.150775 (E_RNA) where: Base-Base interactions energy: -308.785 where: short stacking energy: -114.387 Base-Backbone interact. energy: -0.220 local terms energy: -89.145266 where: bonds (distance) C4'-P energy: -15.329 bonds (distance) P-C4' energy: -17.367 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -0.304 tors. eta vs tors. theta energy: -33.382 Dist. restrs. and SS energy: 7.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -424.651725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.651725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.598860 (E_RNA) where: Base-Base interactions energy: -319.225 where: short stacking energy: -109.383 Base-Backbone interact. energy: -0.801 local terms energy: -110.573328 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -16.434 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -24.336 Dist. restrs. and SS energy: 5.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -417.451643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.451643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.436391 (E_RNA) where: Base-Base interactions energy: -315.085 where: short stacking energy: -110.701 Base-Backbone interact. energy: -0.052 local terms energy: -108.559358 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -19.207 flat angles P-C4'-P energy: -10.074 tors. eta vs tors. theta energy: -27.067 Dist. restrs. and SS energy: 5.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -433.079308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.079308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.879830 (E_RNA) where: Base-Base interactions energy: -314.064 where: short stacking energy: -105.943 Base-Backbone interact. energy: -0.058 local terms energy: -123.757575 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -26.829 Dist. restrs. and SS energy: 4.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -370.024076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.024076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.186821 (E_RNA) where: Base-Base interactions energy: -276.482 where: short stacking energy: -80.069 Base-Backbone interact. energy: -1.712 local terms energy: -101.520854 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -24.649 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -20.364 Dist. restrs. and SS energy: 8.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.527 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -451.115627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.115627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.722423 (E_RNA) where: Base-Base interactions energy: -333.293 where: short stacking energy: -126.864 Base-Backbone interact. energy: -0.643 local terms energy: -121.786235 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -19.844 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -33.613 Dist. restrs. and SS energy: 4.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -384.462776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.462776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.676007 (E_RNA) where: Base-Base interactions energy: -277.687 where: short stacking energy: -111.608 Base-Backbone interact. energy: -0.718 local terms energy: -121.271418 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -20.856 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -33.621 Dist. restrs. and SS energy: 15.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -392.740581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.740581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.887149 (E_RNA) where: Base-Base interactions energy: -279.082 where: short stacking energy: -103.870 Base-Backbone interact. energy: 0.149 local terms energy: -121.933124 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -29.230 Dist. restrs. and SS energy: 7.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.979 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -314.868737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.868737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.738676 (E_RNA) where: Base-Base interactions energy: -234.267 where: short stacking energy: -72.423 Base-Backbone interact. energy: -1.145 local terms energy: -88.976144 where: bonds (distance) C4'-P energy: -15.480 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -6.329 tors. eta vs tors. theta energy: -20.447 Dist. restrs. and SS energy: 7.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.649 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -467.868469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.868469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.592430 (E_RNA) where: Base-Base interactions energy: -351.283 where: short stacking energy: -128.369 Base-Backbone interact. energy: -0.347 local terms energy: -119.962602 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -37.395 Dist. restrs. and SS energy: 3.724 (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: 4 Temperature: 1.350000 Total energy: -341.794354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.794354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.838633 (E_RNA) where: Base-Base interactions energy: -257.385 where: short stacking energy: -93.037 Base-Backbone interact. energy: 1.062 local terms energy: -104.515047 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -19.657 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -27.708 Dist. restrs. and SS energy: 19.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -436.213922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.213922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.448220 (E_RNA) where: Base-Base interactions energy: -327.248 where: short stacking energy: -101.654 Base-Backbone interact. energy: -0.855 local terms energy: -112.510037 where: bonds (distance) C4'-P energy: -32.257 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -14.393 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -21.658 Dist. restrs. and SS energy: 3.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.164 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -435.634786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.634786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.516366 (E_RNA) where: Base-Base interactions energy: -320.078 where: short stacking energy: -120.853 Base-Backbone interact. energy: -0.009 local terms energy: -119.429588 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -27.388 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: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -431.099043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.099043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.959520 (E_RNA) where: Base-Base interactions energy: -318.776 where: short stacking energy: -113.243 Base-Backbone interact. energy: -0.474 local terms energy: -121.709357 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -20.942 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -30.098 Dist. restrs. and SS energy: 9.860 (S_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: 5 Temperature: 1.050000 Total energy: -485.407215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.407215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.083609 (E_RNA) where: Base-Base interactions energy: -357.812 where: short stacking energy: -132.005 Base-Backbone interact. energy: 0.188 local terms energy: -136.459367 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -22.287 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -36.189 Dist. restrs. and SS energy: 8.676 (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: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -401.646328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.646328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.254706 (E_RNA) where: Base-Base interactions energy: -298.472 where: short stacking energy: -96.973 Base-Backbone interact. energy: 2.209 local terms energy: -112.938212 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -23.985 Dist. restrs. and SS energy: 5.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.946 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -455.164103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.164103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.539596 (E_RNA) where: Base-Base interactions energy: -333.660 where: short stacking energy: -119.899 Base-Backbone interact. energy: -0.191 local terms energy: -126.689297 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -31.771 flat angles C4'-P-C4' energy: -13.857 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -31.925 Dist. restrs. and SS energy: 5.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -375.950693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.950693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.104459 (E_RNA) where: Base-Base interactions energy: -274.499 where: short stacking energy: -111.137 Base-Backbone interact. energy: 1.367 local terms energy: -115.972297 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -10.601 tors. eta vs tors. theta energy: -29.556 Dist. restrs. and SS energy: 13.154 (S_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: -490.770866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.770866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.839780 (E_RNA) where: Base-Base interactions energy: -361.722 where: short stacking energy: -122.201 Base-Backbone interact. energy: -0.080 local terms energy: -130.037070 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -40.004 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -390.048624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.048624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.218274 (E_RNA) where: Base-Base interactions energy: -289.216 where: short stacking energy: -111.847 Base-Backbone interact. energy: -2.310 local terms energy: -107.692273 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -19.537 flat angles C4'-P-C4' energy: -19.573 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -29.623 Dist. restrs. and SS energy: 9.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -343.853489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.853489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.389033 (E_RNA) where: Base-Base interactions energy: -244.467 where: short stacking energy: -104.690 Base-Backbone interact. energy: -0.142 local terms energy: -119.779556 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -23.742 Dist. restrs. and SS energy: 20.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -464.298327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.298327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.147946 (E_RNA) where: Base-Base interactions energy: -341.239 where: short stacking energy: -117.691 Base-Backbone interact. energy: 0.022 local terms energy: -125.930864 where: bonds (distance) C4'-P energy: -30.596 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -9.812 tors. eta vs tors. theta energy: -27.252 Dist. restrs. and SS energy: 2.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -441.625841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.625841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.813831 (E_RNA) where: Base-Base interactions energy: -331.193 where: short stacking energy: -113.188 Base-Backbone interact. energy: 2.559 local terms energy: -117.179722 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -11.527 tors. eta vs tors. theta energy: -25.049 Dist. restrs. and SS energy: 4.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -486.214775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.214775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.329566 (E_RNA) where: Base-Base interactions energy: -353.107 where: short stacking energy: -131.133 Base-Backbone interact. energy: -0.412 local terms energy: -139.810665 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -35.345 Dist. restrs. and SS energy: 7.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -478.368127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.368127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.743276 (E_RNA) where: Base-Base interactions energy: -365.465 where: short stacking energy: -146.315 Base-Backbone interact. energy: -0.491 local terms energy: -125.458480 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -37.920 Dist. restrs. and SS energy: 10.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.671 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -454.541846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.541846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.689394 (E_RNA) where: Base-Base interactions energy: -339.539 where: short stacking energy: -122.595 Base-Backbone interact. energy: -0.068 local terms energy: -121.081846 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -32.003 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: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -377.145129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.145129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.063716 (E_RNA) where: Base-Base interactions energy: -275.879 where: short stacking energy: -107.303 Base-Backbone interact. energy: -1.851 local terms energy: -112.787920 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -19.983 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -23.327 Dist. restrs. and SS energy: 8.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.454 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -487.516606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.516606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.564804 (E_RNA) where: Base-Base interactions energy: -375.582 where: short stacking energy: -151.993 Base-Backbone interact. energy: -0.049 local terms energy: -115.933630 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -8.421 tors. eta vs tors. theta energy: -38.417 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: 8, replica: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -443.723524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.723524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.952164 (E_RNA) where: Base-Base interactions energy: -328.754 where: short stacking energy: -126.401 Base-Backbone interact. energy: -0.494 local terms energy: -122.703999 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -37.110 Dist. restrs. and SS energy: 8.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -410.549088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.549088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.585938 (E_RNA) where: Base-Base interactions energy: -301.709 where: short stacking energy: -111.367 Base-Backbone interact. energy: -0.684 local terms energy: -123.192934 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -31.726 Dist. restrs. and SS energy: 15.037 (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: 6 Temperature: 1.350000 Total energy: -381.740407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.740407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.070691 (E_RNA) where: Base-Base interactions energy: -290.586 where: short stacking energy: -114.040 Base-Backbone interact. energy: -0.748 local terms energy: -106.616527 where: bonds (distance) C4'-P energy: -16.127 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -28.970 Dist. restrs. and SS energy: 14.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.879 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -461.120999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.120999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.171316 (E_RNA) where: Base-Base interactions energy: -332.071 where: short stacking energy: -124.638 Base-Backbone interact. energy: -0.836 local terms energy: -135.263527 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -29.322 Dist. restrs. and SS energy: 7.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -499.197947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.197947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.931509 (E_RNA) where: Base-Base interactions energy: -365.131 where: short stacking energy: -137.112 Base-Backbone interact. energy: -0.486 local terms energy: -140.314124 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -36.455 Dist. restrs. and SS energy: 6.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -441.195476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.195476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.059120 (E_RNA) where: Base-Base interactions energy: -318.756 where: short stacking energy: -108.394 Base-Backbone interact. energy: 0.867 local terms energy: -127.191018 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -24.000 Dist. restrs. and SS energy: 3.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -492.217014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.217014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.016769 (E_RNA) where: Base-Base interactions energy: -364.019 where: short stacking energy: -138.252 Base-Backbone interact. energy: -0.335 local terms energy: -135.662515 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -42.231 Dist. restrs. and SS energy: 7.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -489.873765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.873765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.824902 (E_RNA) where: Base-Base interactions energy: -369.520 where: short stacking energy: -125.054 Base-Backbone interact. energy: -1.107 local terms energy: -121.198006 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -30.513 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: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -505.709367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.709367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.474564 (E_RNA) where: Base-Base interactions energy: -381.328 where: short stacking energy: -148.220 Base-Backbone interact. energy: -0.835 local terms energy: -130.587414 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -38.942 Dist. restrs. and SS energy: 4.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.276 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -389.230033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.230033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.556405 (E_RNA) where: Base-Base interactions energy: -291.810 where: short stacking energy: -115.406 Base-Backbone interact. energy: -0.074 local terms energy: -116.804239 where: bonds (distance) C4'-P energy: -29.342 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -23.201 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -29.152 Dist. restrs. and SS energy: 18.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.132 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -446.897218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.897218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.034776 (E_RNA) where: Base-Base interactions energy: -347.065 where: short stacking energy: -119.680 Base-Backbone interact. energy: 1.877 local terms energy: -106.846942 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -32.938 Dist. restrs. and SS energy: 5.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -436.719833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.719833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.903026 (E_RNA) where: Base-Base interactions energy: -310.366 where: short stacking energy: -121.911 Base-Backbone interact. energy: -1.339 local terms energy: -132.198324 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -20.817 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -38.490 Dist. restrs. and SS energy: 7.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -393.862020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.862020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.316905 (E_RNA) where: Base-Base interactions energy: -300.749 where: short stacking energy: -118.049 Base-Backbone interact. energy: -0.830 local terms energy: -113.443711 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -10.425 tors. eta vs tors. theta energy: -34.279 Dist. restrs. and SS energy: 18.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.706 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -507.893660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.893660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.829573 (E_RNA) where: Base-Base interactions energy: -375.035 where: short stacking energy: -133.177 Base-Backbone interact. energy: 0.366 local terms energy: -140.160646 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -36.209 Dist. restrs. and SS energy: 6.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -452.315406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.315406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.396667 (E_RNA) where: Base-Base interactions energy: -332.833 where: short stacking energy: -121.835 Base-Backbone interact. energy: -0.021 local terms energy: -125.542779 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -8.314 tors. eta vs tors. theta energy: -32.105 Dist. restrs. and SS energy: 6.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -501.532919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.532919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.936148 (E_RNA) where: Base-Base interactions energy: -380.895 where: short stacking energy: -146.076 Base-Backbone interact. energy: -0.532 local terms energy: -126.509228 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -21.293 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -39.447 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: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -442.041501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.041501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.522065 (E_RNA) where: Base-Base interactions energy: -324.524 where: short stacking energy: -111.940 Base-Backbone interact. energy: -0.147 local terms energy: -122.851647 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -23.958 Dist. restrs. and SS energy: 5.481 (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: 8 Temperature: 1.100000 Total energy: -491.646349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.646349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.906554 (E_RNA) where: Base-Base interactions energy: -368.570 where: short stacking energy: -126.985 Base-Backbone interact. energy: -1.082 local terms energy: -123.254210 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -34.918 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: 6, replica: 10 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -489.732168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.732168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.887945 (E_RNA) where: Base-Base interactions energy: -367.635 where: short stacking energy: -144.761 Base-Backbone interact. energy: 0.962 local terms energy: -133.138744 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -38.393 Dist. restrs. and SS energy: 8.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.923 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -440.205820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.205820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.637492 (E_RNA) where: Base-Base interactions energy: -318.479 where: short stacking energy: -115.437 Base-Backbone interact. energy: -1.466 local terms energy: -127.692539 where: bonds (distance) C4'-P energy: -30.091 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -33.549 Dist. restrs. and SS energy: 7.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -382.109460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.109460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.430740 (E_RNA) where: Base-Base interactions energy: -275.845 where: short stacking energy: -107.749 Base-Backbone interact. energy: -0.646 local terms energy: -122.523239 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -28.650 Dist. restrs. and SS energy: 14.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.584 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -430.334755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.334755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.369008 (E_RNA) where: Base-Base interactions energy: -317.387 where: short stacking energy: -117.984 Base-Backbone interact. energy: -0.250 local terms energy: -120.617297 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -22.201 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -30.272 Dist. restrs. and SS energy: 7.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -395.093740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.093740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.446185 (E_RNA) where: Base-Base interactions energy: -292.903 where: short stacking energy: -119.825 Base-Backbone interact. energy: -0.363 local terms energy: -118.180572 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -36.703 Dist. restrs. and SS energy: 16.352 (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: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -508.275669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.275669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.775376 (E_RNA) where: Base-Base interactions energy: -380.380 where: short stacking energy: -143.517 Base-Backbone interact. energy: 1.703 local terms energy: -140.098297 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -38.895 Dist. restrs. and SS energy: 10.500 (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: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -515.509278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.509278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.068190 (E_RNA) where: Base-Base interactions energy: -383.806 where: short stacking energy: -149.864 Base-Backbone interact. energy: -0.097 local terms energy: -141.165286 where: bonds (distance) C4'-P energy: -31.065 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -40.586 Dist. restrs. and SS energy: 9.559 (S_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: 9 Temperature: 1.000000 Total energy: -456.690413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.690413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.901952 (E_RNA) where: Base-Base interactions energy: -338.473 where: short stacking energy: -119.310 Base-Backbone interact. energy: -0.009 local terms energy: -123.420289 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: -32.876 Dist. restrs. and SS energy: 5.212 (S_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: 9 Temperature: 1.050000 Total energy: -561.341383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.341383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.541302 (E_RNA) where: Base-Base interactions energy: -413.831 where: short stacking energy: -157.302 Base-Backbone interact. energy: -0.301 local terms energy: -147.408678 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -46.094 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -448.537131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.537131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.391849 (E_RNA) where: Base-Base interactions energy: -344.517 where: short stacking energy: -124.134 Base-Backbone interact. energy: -0.311 local terms energy: -106.564221 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -21.527 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -25.995 Dist. restrs. and SS energy: 2.855 (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: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -493.268576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.268576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.175070 (E_RNA) where: Base-Base interactions energy: -362.055 where: short stacking energy: -138.387 Base-Backbone interact. energy: -0.337 local terms energy: -133.783041 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -21.944 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -39.268 Dist. restrs. and SS energy: 2.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -441.017125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.017125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.851315 (E_RNA) where: Base-Base interactions energy: -335.136 where: short stacking energy: -123.321 Base-Backbone interact. energy: -0.326 local terms energy: -120.388887 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: -33.760 Dist. restrs. and SS energy: 14.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -455.875079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.875079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.775407 (E_RNA) where: Base-Base interactions energy: -335.926 where: short stacking energy: -123.436 Base-Backbone interact. energy: -0.482 local terms energy: -129.559498 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -35.962 Dist. restrs. and SS energy: 9.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -391.861993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.861993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.745819 (E_RNA) where: Base-Base interactions energy: -294.020 where: short stacking energy: -115.484 Base-Backbone interact. energy: -0.221 local terms energy: -109.873317 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -12.065 tors. eta vs tors. theta energy: -29.174 Dist. restrs. and SS energy: 9.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.369 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -407.066753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.066753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.031529 (E_RNA) where: Base-Base interactions energy: -282.392 where: short stacking energy: -113.821 Base-Backbone interact. energy: -0.921 local terms energy: -134.718354 where: bonds (distance) C4'-P energy: -29.599 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -31.302 Dist. restrs. and SS energy: 10.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -517.809894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.809894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.509275 (E_RNA) where: Base-Base interactions energy: -362.755 where: short stacking energy: -140.245 Base-Backbone interact. energy: -0.349 local terms energy: -162.405432 where: bonds (distance) C4'-P energy: -30.282 bonds (distance) P-C4' energy: -34.095 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -43.508 Dist. restrs. and SS energy: 7.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -495.048687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.048687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.209109 (E_RNA) where: Base-Base interactions energy: -363.586 where: short stacking energy: -131.096 Base-Backbone interact. energy: -0.579 local terms energy: -140.043803 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -37.244 Dist. restrs. and SS energy: 9.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -582.620390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.620390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.032285 (E_RNA) where: Base-Base interactions energy: -432.887 where: short stacking energy: -166.598 Base-Backbone interact. energy: -0.001 local terms energy: -150.144533 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -47.608 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -458.176597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.176597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.851975 (E_RNA) where: Base-Base interactions energy: -337.395 where: short stacking energy: -114.623 Base-Backbone interact. energy: -0.320 local terms energy: -124.137830 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -29.351 Dist. restrs. and SS energy: 3.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -502.935953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.935953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.304155 (E_RNA) where: Base-Base interactions energy: -381.098 where: short stacking energy: -134.752 Base-Backbone interact. energy: -0.126 local terms energy: -123.080453 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -20.423 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -34.651 Dist. restrs. and SS energy: 1.368 (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: 10 Temperature: 1.150000 Total energy: -427.281138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.281138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.929863 (E_RNA) where: Base-Base interactions energy: -323.794 where: short stacking energy: -113.309 Base-Backbone interact. energy: -0.015 local terms energy: -107.121474 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -17.802 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: -28.580 Dist. restrs. and SS energy: 3.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -463.641399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.641399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.570344 (E_RNA) where: Base-Base interactions energy: -351.537 where: short stacking energy: -127.854 Base-Backbone interact. energy: 0.639 local terms energy: -120.028057 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -19.333 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -7.449 tors. eta vs tors. theta energy: -33.388 Dist. restrs. and SS energy: 6.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -438.679054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.679054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.623164 (E_RNA) where: Base-Base interactions energy: -327.753 where: short stacking energy: -123.760 Base-Backbone interact. energy: -0.836 local terms energy: -122.034211 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -34.846 Dist. restrs. and SS energy: 11.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -403.667058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.667058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.510959 (E_RNA) where: Base-Base interactions energy: -300.560 where: short stacking energy: -111.000 Base-Backbone interact. energy: -1.158 local terms energy: -115.793355 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -31.613 Dist. restrs. and SS energy: 13.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -389.032219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.032219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.726267 (E_RNA) where: Base-Base interactions energy: -281.621 where: short stacking energy: -109.636 Base-Backbone interact. energy: -0.550 local terms energy: -118.555520 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -21.229 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -32.157 Dist. restrs. and SS energy: 11.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -505.662288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.662288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.433868 (E_RNA) where: Base-Base interactions energy: -365.760 where: short stacking energy: -145.123 Base-Backbone interact. energy: -0.809 local terms energy: -145.864714 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -39.658 Dist. restrs. and SS energy: 6.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -588.388576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.388576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.933815 (E_RNA) where: Base-Base interactions energy: -429.110 where: short stacking energy: -164.467 Base-Backbone interact. energy: -0.005 local terms energy: -159.818748 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -48.315 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: 3, replica: 4 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -512.489194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.489194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.493891 (E_RNA) where: Base-Base interactions energy: -375.325 where: short stacking energy: -146.089 Base-Backbone interact. energy: -0.891 local terms energy: -141.277601 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -37.794 Dist. restrs. and SS energy: 5.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -502.364691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.364691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.823794 (E_RNA) where: Base-Base interactions energy: -364.920 where: short stacking energy: -141.939 Base-Backbone interact. energy: -0.066 local terms energy: -144.838240 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -43.658 Dist. restrs. and SS energy: 7.459 (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: 5 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -455.889258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.889258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.510727 (E_RNA) where: Base-Base interactions energy: -330.539 where: short stacking energy: -116.794 Base-Backbone interact. energy: -0.750 local terms energy: -128.220778 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -34.927 Dist. restrs. and SS energy: 3.621 (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: 7 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -468.590948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.590948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.338209 (E_RNA) where: Base-Base interactions energy: -351.663 where: short stacking energy: -125.930 Base-Backbone interact. energy: -1.115 local terms energy: -123.559651 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -19.779 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -34.005 Dist. restrs. and SS energy: 7.747 (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: 11 Temperature: 1.200000 Total energy: -440.725821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.725821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.653435 (E_RNA) where: Base-Base interactions energy: -328.181 where: short stacking energy: -116.518 Base-Backbone interact. energy: -0.131 local terms energy: -117.341895 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -31.320 Dist. restrs. and SS energy: 4.928 (S_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: 11 Temperature: 1.250000 Total energy: -447.741046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.741046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.835584 (E_RNA) where: Base-Base interactions energy: -331.606 where: short stacking energy: -128.960 Base-Backbone interact. energy: 1.460 local terms energy: -127.689335 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -33.426 Dist. restrs. and SS energy: 10.095 (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: 9 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -433.956443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.956443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.196260 (E_RNA) where: Base-Base interactions energy: -327.095 where: short stacking energy: -115.146 Base-Backbone interact. energy: -0.082 local terms energy: -116.018902 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -33.346 Dist. restrs. and SS energy: 9.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -367.607689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.607689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.734132 (E_RNA) where: Base-Base interactions energy: -287.254 where: short stacking energy: -103.773 Base-Backbone interact. energy: 0.060 local terms energy: -85.539742 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -11.657 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -22.673 Dist. restrs. and SS energy: 5.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -600.894224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.894224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.014629 (E_RNA) where: Base-Base interactions energy: -437.197 where: short stacking energy: -168.563 Base-Backbone interact. energy: -0.310 local terms energy: -163.507865 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -530.076392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.076392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.511591 (E_RNA) where: Base-Base interactions energy: -386.604 where: short stacking energy: -142.439 Base-Backbone interact. energy: -0.059 local terms energy: -148.847749 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -41.809 Dist. restrs. and SS energy: 5.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -509.285276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.285276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.734423 (E_RNA) where: Base-Base interactions energy: -377.425 where: short stacking energy: -149.144 Base-Backbone interact. energy: 0.104 local terms energy: -139.413341 where: bonds (distance) C4'-P energy: -31.231 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -39.504 Dist. restrs. and SS energy: 7.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -494.785060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.785060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.900303 (E_RNA) where: Base-Base interactions energy: -368.499 where: short stacking energy: -137.647 Base-Backbone interact. energy: 1.239 local terms energy: -132.640074 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -38.270 Dist. restrs. and SS energy: 5.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -473.707091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.707091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.567196 (E_RNA) where: Base-Base interactions energy: -347.732 where: short stacking energy: -135.888 Base-Backbone interact. energy: 0.521 local terms energy: -137.219509 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -36.877 Dist. restrs. and SS energy: 8.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.863 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -453.111602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.111602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.752329 (E_RNA) where: Base-Base interactions energy: -331.632 where: short stacking energy: -114.034 Base-Backbone interact. energy: 0.679 local terms energy: -127.798900 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -34.712 Dist. restrs. and SS energy: 5.641 (S_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: -467.982834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.982834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.505023 (E_RNA) where: Base-Base interactions energy: -343.123 where: short stacking energy: -119.836 Base-Backbone interact. energy: -0.693 local terms energy: -126.689639 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -34.973 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: 8, replica: 1 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -426.542502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.542502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.978242 (E_RNA) where: Base-Base interactions energy: -317.677 where: short stacking energy: -111.618 Base-Backbone interact. energy: -0.114 local terms energy: -113.187343 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -11.137 tors. eta vs tors. theta energy: -30.703 Dist. restrs. and SS energy: 4.436 (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: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -431.980995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.980995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.193967 (E_RNA) where: Base-Base interactions energy: -322.824 where: short stacking energy: -126.635 Base-Backbone interact. energy: -1.733 local terms energy: -117.636755 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -32.171 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: 2 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -388.294245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.294245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.138907 (E_RNA) where: Base-Base interactions energy: -280.572 where: short stacking energy: -91.531 Base-Backbone interact. energy: -0.109 local terms energy: -110.457206 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -19.492 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: -29.208 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -611.310743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.310743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.601636 (E_RNA) where: Base-Base interactions energy: -446.075 where: short stacking energy: -172.403 Base-Backbone interact. energy: -0.000 local terms energy: -165.525992 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -49.524 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: 3 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -520.768675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.768675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.683529 (E_RNA) where: Base-Base interactions energy: -382.593 where: short stacking energy: -147.056 Base-Backbone interact. energy: -0.617 local terms energy: -146.473049 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -43.041 Dist. restrs. and SS energy: 8.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -516.550782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.550782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.199049 (E_RNA) where: Base-Base interactions energy: -374.572 where: short stacking energy: -143.056 Base-Backbone interact. energy: -0.326 local terms energy: -148.301059 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -40.851 Dist. restrs. and SS energy: 6.648 (S_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: -495.341813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.341813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.898381 (E_RNA) where: Base-Base interactions energy: -383.522 where: short stacking energy: -135.879 Base-Backbone interact. energy: -0.759 local terms energy: -117.617583 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -22.293 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -36.671 Dist. restrs. and SS energy: 6.557 (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: 13 Temperature: 1.100000 Total energy: -491.081352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.081352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.510762 (E_RNA) where: Base-Base interactions energy: -371.514 where: short stacking energy: -137.409 Base-Backbone interact. energy: -0.628 local terms energy: -124.369208 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -19.581 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -35.176 Dist. restrs. and SS energy: 5.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -450.367595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.367595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.454420 (E_RNA) where: Base-Base interactions energy: -331.001 where: short stacking energy: -130.892 Base-Backbone interact. energy: -0.943 local terms energy: -125.509698 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -31.915 Dist. restrs. and SS energy: 7.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -450.067396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.067396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.020247 (E_RNA) where: Base-Base interactions energy: -334.799 where: short stacking energy: -122.005 Base-Backbone interact. energy: -0.967 local terms energy: -123.253945 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -34.577 Dist. restrs. and SS energy: 8.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -432.096898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.096898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.532368 (E_RNA) where: Base-Base interactions energy: -322.427 where: short stacking energy: -121.424 Base-Backbone interact. energy: -0.954 local terms energy: -118.151382 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -21.666 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -34.887 Dist. restrs. and SS energy: 9.435 (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: 1 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -432.879784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.879784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.090380 (E_RNA) where: Base-Base interactions energy: -317.449 where: short stacking energy: -113.220 Base-Backbone interact. energy: -0.708 local terms energy: -125.933640 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -30.234 Dist. restrs. and SS energy: 11.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -395.803841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.803841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.896533 (E_RNA) where: Base-Base interactions energy: -298.937 where: short stacking energy: -114.595 Base-Backbone interact. energy: 3.785 local terms energy: -109.745135 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -22.683 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -29.850 Dist. restrs. and SS energy: 9.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -605.283241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.283241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.472973 (E_RNA) where: Base-Base interactions energy: -439.211 where: short stacking energy: -171.554 Base-Backbone interact. energy: -0.012 local terms energy: -166.250341 where: bonds (distance) C4'-P energy: -28.423 bonds (distance) P-C4' energy: -33.342 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -50.119 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: 3 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -525.550794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.550794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.275786 (E_RNA) where: Base-Base interactions energy: -371.732 where: short stacking energy: -137.362 Base-Backbone interact. energy: -0.692 local terms energy: -157.851510 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -32.842 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -42.077 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: 3, replica: 10 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -515.098238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.098238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.240306 (E_RNA) where: Base-Base interactions energy: -377.169 where: short stacking energy: -145.487 Base-Backbone interact. energy: -0.234 local terms energy: -141.837322 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -37.802 Dist. restrs. and SS energy: 4.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -486.580842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.580842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.176249 (E_RNA) where: Base-Base interactions energy: -350.807 where: short stacking energy: -115.550 Base-Backbone interact. energy: -0.509 local terms energy: -136.860370 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -33.770 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -458.878948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.878948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.169166 (E_RNA) where: Base-Base interactions energy: -341.121 where: short stacking energy: -133.208 Base-Backbone interact. energy: 0.604 local terms energy: -130.863412 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -35.395 Dist. restrs. and SS energy: 11.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.211 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -470.766496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.766496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.844701 (E_RNA) where: Base-Base interactions energy: -343.051 where: short stacking energy: -131.640 Base-Backbone interact. energy: -0.532 local terms energy: -134.262026 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -24.266 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -35.365 Dist. restrs. and SS energy: 7.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -448.937494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.937494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.966699 (E_RNA) where: Base-Base interactions energy: -337.877 where: short stacking energy: -129.717 Base-Backbone interact. energy: 0.910 local terms energy: -122.999728 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -36.806 Dist. restrs. and SS energy: 11.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -428.610866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.610866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.325401 (E_RNA) where: Base-Base interactions energy: -319.479 where: short stacking energy: -123.415 Base-Backbone interact. energy: 1.977 local terms energy: -119.823405 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -33.387 Dist. restrs. and SS energy: 8.715 (S_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: 14 Temperature: 1.300000 Total energy: -429.487462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.487462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.259420 (E_RNA) where: Base-Base interactions energy: -321.872 where: short stacking energy: -124.955 Base-Backbone interact. energy: 1.071 local terms energy: -116.457899 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -18.132 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -39.882 Dist. restrs. and SS energy: 7.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -487.341647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.341647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.176228 (E_RNA) where: Base-Base interactions energy: -368.336 where: short stacking energy: -134.802 Base-Backbone interact. energy: -0.369 local terms energy: -120.471073 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -20.600 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -36.135 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: 1, replica: 6 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -602.850479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.850479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.142921 (E_RNA) where: Base-Base interactions energy: -435.465 where: short stacking energy: -168.960 Base-Backbone interact. energy: -0.007 local terms energy: -167.671170 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -35.813 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -49.746 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: 15 Temperature: 0.950000 Total energy: -530.917839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.917839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.085996 (E_RNA) where: Base-Base interactions energy: -393.829 where: short stacking energy: -146.976 Base-Backbone interact. energy: -0.246 local terms energy: -142.011037 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -41.656 Dist. restrs. and SS energy: 5.168 (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: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -500.626218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.626218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.095045 (E_RNA) where: Base-Base interactions energy: -366.471 where: short stacking energy: -140.810 Base-Backbone interact. energy: -0.565 local terms energy: -140.059050 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -39.484 Dist. restrs. and SS energy: 6.469 (S_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: -486.021955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.021955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.567313 (E_RNA) where: Base-Base interactions energy: -352.298 where: short stacking energy: -135.378 Base-Backbone interact. energy: -2.123 local terms energy: -143.234811 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -38.563 Dist. restrs. and SS energy: 11.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -479.514190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.514190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.169134 (E_RNA) where: Base-Base interactions energy: -361.794 where: short stacking energy: -122.790 Base-Backbone interact. energy: -0.313 local terms energy: -122.062543 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -32.118 flat angles C4'-P-C4' energy: -11.853 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -37.787 Dist. restrs. and SS energy: 4.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -465.343752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.343752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.156565 (E_RNA) where: Base-Base interactions energy: -348.853 where: short stacking energy: -134.860 Base-Backbone interact. energy: -0.219 local terms energy: -129.084480 where: bonds (distance) C4'-P energy: -14.311 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -38.176 Dist. restrs. and SS energy: 12.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -447.612127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.612127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.637915 (E_RNA) where: Base-Base interactions energy: -319.989 where: short stacking energy: -120.808 Base-Backbone interact. energy: -0.653 local terms energy: -136.996136 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -34.664 Dist. restrs. and SS energy: 10.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -459.017873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.017873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.289748 (E_RNA) where: Base-Base interactions energy: -352.567 where: short stacking energy: -136.672 Base-Backbone interact. energy: -0.327 local terms energy: -112.395750 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -15.213 flat angles C4'-P-C4' energy: -21.063 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -35.609 Dist. restrs. and SS energy: 6.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -420.184327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.184327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.406637 (E_RNA) where: Base-Base interactions energy: -311.265 where: short stacking energy: -118.374 Base-Backbone interact. energy: -0.838 local terms energy: -114.303683 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -22.770 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -28.293 Dist. restrs. and SS energy: 6.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -464.384238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.384238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.403942 (E_RNA) where: Base-Base interactions energy: -350.485 where: short stacking energy: -131.411 Base-Backbone interact. energy: 2.650 local terms energy: -119.568204 where: bonds (distance) C4'-P energy: -16.501 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -23.407 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -36.944 Dist. restrs. and SS energy: 3.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -550.697158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.697158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.873967 (E_RNA) where: Base-Base interactions energy: -410.473 where: short stacking energy: -160.232 Base-Backbone interact. energy: -0.467 local terms energy: -144.933898 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -42.201 Dist. restrs. and SS energy: 5.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -586.090096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.090096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.191827 (E_RNA) where: Base-Base interactions energy: -435.099 where: short stacking energy: -167.855 Base-Backbone interact. energy: -0.010 local terms energy: -151.082709 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -48.521 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: 8 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -489.539880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.539880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.415843 (E_RNA) where: Base-Base interactions energy: -354.674 where: short stacking energy: -140.127 Base-Backbone interact. energy: -0.424 local terms energy: -144.576958 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -38.798 Dist. restrs. and SS energy: 8.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.260 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -506.717679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.717679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.467144 (E_RNA) where: Base-Base interactions energy: -379.783 where: short stacking energy: -149.309 Base-Backbone interact. energy: 0.352 local terms energy: -132.036805 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -20.998 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -37.683 Dist. restrs. and SS energy: 4.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -471.194648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.194648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.294640 (E_RNA) where: Base-Base interactions energy: -361.386 where: short stacking energy: -134.251 Base-Backbone interact. energy: -0.493 local terms energy: -119.416263 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -7.550 tors. eta vs tors. theta energy: -33.840 Dist. restrs. and SS energy: 10.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -468.997318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.997318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.753708 (E_RNA) where: Base-Base interactions energy: -342.311 where: short stacking energy: -122.748 Base-Backbone interact. energy: -0.525 local terms energy: -129.918137 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -30.002 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: 7, replica: 1 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -453.471477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.471477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.538889 (E_RNA) where: Base-Base interactions energy: -336.797 where: short stacking energy: -135.047 Base-Backbone interact. energy: -1.068 local terms energy: -125.673930 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -36.543 Dist. restrs. and SS energy: 10.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -441.376399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.376399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.428052 (E_RNA) where: Base-Base interactions energy: -332.713 where: short stacking energy: -120.098 Base-Backbone interact. energy: -0.255 local terms energy: -115.459850 where: bonds (distance) C4'-P energy: -17.140 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -21.391 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -35.089 Dist. restrs. and SS energy: 7.052 (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: 2 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -487.885452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.885452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.022113 (E_RNA) where: Base-Base interactions energy: -366.598 where: short stacking energy: -135.117 Base-Backbone interact. energy: 1.298 local terms energy: -126.722890 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -20.815 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -37.230 Dist. restrs. and SS energy: 4.137 (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: 5 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -434.430385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.430385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.780158 (E_RNA) where: Base-Base interactions energy: -327.542 where: short stacking energy: -127.427 Base-Backbone interact. energy: -0.245 local terms energy: -113.993544 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -11.788 tors. eta vs tors. theta energy: -34.656 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: 10 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -553.986831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.986831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.032462 (E_RNA) where: Base-Base interactions energy: -410.189 where: short stacking energy: -158.564 Base-Backbone interact. energy: -0.148 local terms energy: -148.695880 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -39.360 Dist. restrs. and SS energy: 5.046 (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: 6 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -589.892850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.892850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.920806 (E_RNA) where: Base-Base interactions energy: -435.377 where: short stacking energy: -167.840 Base-Backbone interact. energy: -0.000 local terms energy: -154.543740 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -490.009295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.009295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.555256 (E_RNA) where: Base-Base interactions energy: -362.487 where: short stacking energy: -139.319 Base-Backbone interact. energy: -0.614 local terms energy: -135.454378 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -39.811 Dist. restrs. and SS energy: 8.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -508.792155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.792155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.038779 (E_RNA) where: Base-Base interactions energy: -368.505 where: short stacking energy: -137.546 Base-Backbone interact. energy: 3.366 local terms energy: -148.899511 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -40.531 Dist. restrs. and SS energy: 5.247 (S_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: 17 Temperature: 1.100000 Total energy: -472.439566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.439566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.390476 (E_RNA) where: Base-Base interactions energy: -358.237 where: short stacking energy: -130.769 Base-Backbone interact. energy: -1.215 local terms energy: -126.462984 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -35.762 Dist. restrs. and SS energy: 9.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.525 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -467.368243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.368243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.692761 (E_RNA) where: Base-Base interactions energy: -339.901 where: short stacking energy: -131.675 Base-Backbone interact. energy: -1.222 local terms energy: -134.570207 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -39.631 Dist. restrs. and SS energy: 8.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -462.521274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.521274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.394414 (E_RNA) where: Base-Base interactions energy: -342.247 where: short stacking energy: -132.729 Base-Backbone interact. energy: 0.221 local terms energy: -129.368751 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -35.109 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: 8, replica: 2 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -464.720199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.720199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.792149 (E_RNA) where: Base-Base interactions energy: -340.119 where: short stacking energy: -118.379 Base-Backbone interact. energy: -0.180 local terms energy: -128.492805 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -35.066 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -6.419 tors. eta vs tors. theta energy: -33.484 Dist. restrs. and SS energy: 4.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -437.650225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.650225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.077230 (E_RNA) where: Base-Base interactions energy: -329.682 where: short stacking energy: -120.243 Base-Backbone interact. energy: -0.399 local terms energy: -113.996337 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -21.986 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -33.505 Dist. restrs. and SS energy: 6.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -425.168622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.168622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.153866 (E_RNA) where: Base-Base interactions energy: -317.208 where: short stacking energy: -128.839 Base-Backbone interact. energy: -0.363 local terms energy: -118.583481 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -37.066 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: 1, replica: 6 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -605.304736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.304736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.446927 (E_RNA) where: Base-Base interactions energy: -439.101 where: short stacking energy: -167.426 Base-Backbone interact. energy: -0.001 local terms energy: -166.345336 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -50.969 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: 10 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -533.354621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.354621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.017366 (E_RNA) where: Base-Base interactions energy: -404.480 where: short stacking energy: -154.598 Base-Backbone interact. energy: -0.121 local terms energy: -134.416826 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -11.735 tors. eta vs tors. theta energy: -39.855 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: 3, replica: 3 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -509.466737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.466737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.012600 (E_RNA) where: Base-Base interactions energy: -362.130 where: short stacking energy: -137.634 Base-Backbone interact. energy: -1.028 local terms energy: -149.854901 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -37.279 Dist. restrs. and SS energy: 3.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -481.029915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.029915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.414562 (E_RNA) where: Base-Base interactions energy: -352.482 where: short stacking energy: -133.161 Base-Backbone interact. energy: -1.085 local terms energy: -133.847900 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -37.636 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: 5, replica: 9 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -495.623369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.623369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.653378 (E_RNA) where: Base-Base interactions energy: -358.681 where: short stacking energy: -135.755 Base-Backbone interact. energy: -1.031 local terms energy: -141.941510 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -37.745 Dist. restrs. and SS energy: 6.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -470.645746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.645746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.306883 (E_RNA) where: Base-Base interactions energy: -353.948 where: short stacking energy: -130.498 Base-Backbone interact. energy: -0.032 local terms energy: -132.645395 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -37.131 Dist. restrs. and SS energy: 13.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.319 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -483.016889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.016889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.229984 (E_RNA) where: Base-Base interactions energy: -349.841 where: short stacking energy: -136.826 Base-Backbone interact. energy: -0.018 local terms energy: -138.370987 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -36.952 Dist. restrs. and SS energy: 5.213 (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: 1 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -442.217461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.217461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.573580 (E_RNA) where: Base-Base interactions energy: -320.435 where: short stacking energy: -121.828 Base-Backbone interact. energy: -0.109 local terms energy: -129.029160 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -30.682 Dist. restrs. and SS energy: 7.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -425.549139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.549139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.534308 (E_RNA) where: Base-Base interactions energy: -323.929 where: short stacking energy: -113.462 Base-Backbone interact. energy: 0.255 local terms energy: -110.860159 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -19.410 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -33.594 Dist. restrs. and SS energy: 8.985 (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: 4 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -424.556281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.556281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.252569 (E_RNA) where: Base-Base interactions energy: -319.975 where: short stacking energy: -113.960 Base-Backbone interact. energy: -0.130 local terms energy: -114.147693 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -18.580 flat angles P-C4'-P energy: -10.746 tors. eta vs tors. theta energy: -34.601 Dist. restrs. and SS energy: 9.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -611.982571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.982571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.205256 (E_RNA) where: Base-Base interactions energy: -443.518 where: short stacking energy: -173.740 Base-Backbone interact. energy: -0.000 local terms energy: -168.687184 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -27.350 tors. eta vs tors. theta energy: -49.764 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: 10 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -522.275541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.275541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.054546 (E_RNA) where: Base-Base interactions energy: -381.499 where: short stacking energy: -148.847 Base-Backbone interact. energy: 1.510 local terms energy: -147.065760 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -31.698 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -40.377 Dist. restrs. and SS energy: 4.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -520.534405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.534405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.231688 (E_RNA) where: Base-Base interactions energy: -376.345 where: short stacking energy: -144.904 Base-Backbone interact. energy: -1.967 local terms energy: -149.919933 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -39.339 Dist. restrs. and SS energy: 7.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -514.886650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.886650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.521737 (E_RNA) where: Base-Base interactions energy: -373.199 where: short stacking energy: -131.298 Base-Backbone interact. energy: -0.713 local terms energy: -144.609854 where: bonds (distance) C4'-P energy: -32.644 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -38.198 Dist. restrs. and SS energy: 3.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -463.712815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.712815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.159565 (E_RNA) where: Base-Base interactions energy: -347.694 where: short stacking energy: -128.845 Base-Backbone interact. energy: -0.777 local terms energy: -120.887062 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -21.463 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -37.675 Dist. restrs. and SS energy: 4.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.198 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -478.186124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.186124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.096119 (E_RNA) where: Base-Base interactions energy: -355.165 where: short stacking energy: -129.197 Base-Backbone interact. energy: -0.587 local terms energy: -132.738141 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -37.165 Dist. restrs. and SS energy: 7.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.394 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -488.474804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.474804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.354707 (E_RNA) where: Base-Base interactions energy: -357.681 where: short stacking energy: -136.317 Base-Backbone interact. energy: -1.162 local terms energy: -132.510805 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -33.778 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: 8, replica: 1 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -448.582122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.582122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.466474 (E_RNA) where: Base-Base interactions energy: -327.201 where: short stacking energy: -113.946 Base-Backbone interact. energy: -0.043 local terms energy: -125.222396 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -31.356 Dist. restrs. and SS energy: 3.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -424.270744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.270744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.685410 (E_RNA) where: Base-Base interactions energy: -318.361 where: short stacking energy: -125.292 Base-Backbone interact. energy: 1.207 local terms energy: -123.531669 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -31.225 Dist. restrs. and SS energy: 16.415 (S_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: 19 Temperature: 1.350000 Total energy: -422.373516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.373516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.680778 (E_RNA) where: Base-Base interactions energy: -299.090 where: short stacking energy: -107.593 Base-Backbone interact. energy: -0.259 local terms energy: -130.332208 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -35.138 Dist. restrs. and SS energy: 7.307 (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: 6 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -603.634547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.634547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.824572 (E_RNA) where: Base-Base interactions energy: -431.366 where: short stacking energy: -171.550 Base-Backbone interact. energy: -0.002 local terms energy: -172.456326 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -52.140 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: 10 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -529.608219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.608219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.945558 (E_RNA) where: Base-Base interactions energy: -386.112 where: short stacking energy: -152.705 Base-Backbone interact. energy: -0.074 local terms energy: -149.759566 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -41.916 Dist. restrs. and SS energy: 6.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -519.564250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.564250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.792027 (E_RNA) where: Base-Base interactions energy: -383.852 where: short stacking energy: -138.564 Base-Backbone interact. energy: -2.455 local terms energy: -136.484275 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -36.347 Dist. restrs. and SS energy: 3.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -510.122654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.122654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.363913 (E_RNA) where: Base-Base interactions energy: -374.571 where: short stacking energy: -144.484 Base-Backbone interact. energy: -0.555 local terms energy: -144.237747 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -41.358 Dist. restrs. and SS energy: 9.241 (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: 7 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -487.232038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.232038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.561057 (E_RNA) where: Base-Base interactions energy: -355.746 where: short stacking energy: -132.829 Base-Backbone interact. energy: -1.379 local terms energy: -142.962554 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -33.922 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -36.830 Dist. restrs. and SS energy: 12.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -456.176843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.176843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.123268 (E_RNA) where: Base-Base interactions energy: -329.878 where: short stacking energy: -126.637 Base-Backbone interact. energy: -0.851 local terms energy: -131.740146 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -36.325 Dist. restrs. and SS energy: 5.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -481.887067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.887067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.556566 (E_RNA) where: Base-Base interactions energy: -341.906 where: short stacking energy: -140.545 Base-Backbone interact. energy: -0.254 local terms energy: -145.395781 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -46.803 Dist. restrs. and SS energy: 5.669 (S_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: 20 Temperature: 1.250000 Total energy: -432.917404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.917404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.839078 (E_RNA) where: Base-Base interactions energy: -325.938 where: short stacking energy: -114.257 Base-Backbone interact. energy: -1.165 local terms energy: -113.735653 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: -30.164 Dist. restrs. and SS energy: 7.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -469.659209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.659209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.700361 (E_RNA) where: Base-Base interactions energy: -340.498 where: short stacking energy: -129.877 Base-Backbone interact. energy: -1.192 local terms energy: -132.010620 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -38.092 Dist. restrs. and SS energy: 4.041 (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: 20 Temperature: 1.350000 Total energy: -420.353659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.353659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.805122 (E_RNA) where: Base-Base interactions energy: -307.288 where: short stacking energy: -117.873 Base-Backbone interact. energy: -0.448 local terms energy: -122.425330 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -12.126 tors. eta vs tors. theta energy: -37.072 Dist. restrs. and SS energy: 9.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -608.035445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.035445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.245450 (E_RNA) where: Base-Base interactions energy: -445.348 where: short stacking energy: -169.827 Base-Backbone interact. energy: -0.003 local terms energy: -162.893987 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -51.182 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -524.471104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.471104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.711931 (E_RNA) where: Base-Base interactions energy: -382.107 where: short stacking energy: -144.659 Base-Backbone interact. energy: -0.198 local terms energy: -147.406647 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -39.866 Dist. restrs. and SS energy: 5.241 (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: 9 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -522.776081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.776081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.592331 (E_RNA) where: Base-Base interactions energy: -379.745 where: short stacking energy: -140.607 Base-Backbone interact. energy: -0.123 local terms energy: -146.723936 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -28.085 tors. eta vs tors. theta energy: -37.393 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: 4, replica: 3 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -524.827504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.827504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.083746 (E_RNA) where: Base-Base interactions energy: -380.008 where: short stacking energy: -154.006 Base-Backbone interact. energy: -0.679 local terms energy: -148.396670 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -41.903 Dist. restrs. and SS energy: 4.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -483.737209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.737209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.444376 (E_RNA) where: Base-Base interactions energy: -363.174 where: short stacking energy: -125.782 Base-Backbone interact. energy: -0.896 local terms energy: -123.373590 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -34.224 Dist. restrs. and SS energy: 3.707 (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: 2 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -491.097636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.097636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.479852 (E_RNA) where: Base-Base interactions energy: -360.277 where: short stacking energy: -135.167 Base-Backbone interact. energy: -0.305 local terms energy: -135.897576 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -39.131 Dist. restrs. and SS energy: 5.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -461.689279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.689279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.388580 (E_RNA) where: Base-Base interactions energy: -339.977 where: short stacking energy: -129.969 Base-Backbone interact. energy: -0.436 local terms energy: -134.243981 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -36.163 Dist. restrs. and SS energy: 11.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -443.740341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.740341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.133147 (E_RNA) where: Base-Base interactions energy: -338.421 where: short stacking energy: -129.033 Base-Backbone interact. energy: -0.448 local terms energy: -114.264876 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -10.938 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -32.306 Dist. restrs. and SS energy: 9.393 (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: 21 Temperature: 1.300000 Total energy: -433.027156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.027156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.763587 (E_RNA) where: Base-Base interactions energy: -322.064 where: short stacking energy: -115.375 Base-Backbone interact. energy: -0.093 local terms energy: -119.607229 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -9.802 tors. eta vs tors. theta energy: -32.948 Dist. restrs. and SS energy: 8.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -411.792294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.792294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.118037 (E_RNA) where: Base-Base interactions energy: -304.674 where: short stacking energy: -118.650 Base-Backbone interact. energy: -0.693 local terms energy: -118.642547 where: bonds (distance) C4'-P energy: -13.276 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -31.765 Dist. restrs. and SS energy: 11.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -606.919870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.919870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.951151 (E_RNA) where: Base-Base interactions energy: -449.133 where: short stacking energy: -171.982 Base-Backbone interact. energy: -0.001 local terms energy: -157.817404 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -533.260988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.260988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.716269 (E_RNA) where: Base-Base interactions energy: -402.393 where: short stacking energy: -153.230 Base-Backbone interact. energy: -0.308 local terms energy: -135.014861 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -33.981 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: 3, replica: 9 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -510.534762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.534762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.946611 (E_RNA) where: Base-Base interactions energy: -380.069 where: short stacking energy: -143.806 Base-Backbone interact. energy: -1.807 local terms energy: -134.071019 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -38.192 Dist. restrs. and SS energy: 5.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -514.316203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.316203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.478772 (E_RNA) where: Base-Base interactions energy: -388.150 where: short stacking energy: -144.635 Base-Backbone interact. energy: -0.727 local terms energy: -127.601273 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -19.075 flat angles C4'-P-C4' energy: -23.655 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -38.374 Dist. restrs. and SS energy: 2.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -497.047714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.047714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.125890 (E_RNA) where: Base-Base interactions energy: -362.932 where: short stacking energy: -137.821 Base-Backbone interact. energy: -0.051 local terms energy: -137.142823 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -30.923 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -39.951 Dist. restrs. and SS energy: 3.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -483.915836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.915836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.515251 (E_RNA) where: Base-Base interactions energy: -360.050 where: short stacking energy: -146.929 Base-Backbone interact. energy: -1.485 local terms energy: -129.980376 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -36.858 Dist. restrs. and SS energy: 7.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -458.559547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.559547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.939863 (E_RNA) where: Base-Base interactions energy: -327.689 where: short stacking energy: -128.434 Base-Backbone interact. energy: -0.977 local terms energy: -139.274274 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -36.200 Dist. restrs. and SS energy: 9.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -452.167179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.167179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.965447 (E_RNA) where: Base-Base interactions energy: -332.512 where: short stacking energy: -119.854 Base-Backbone interact. energy: -0.948 local terms energy: -128.942352 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -33.731 Dist. restrs. and SS energy: 9.798 (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: 5 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -421.960365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.960365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.206962 (E_RNA) where: Base-Base interactions energy: -310.737 where: short stacking energy: -120.113 Base-Backbone interact. energy: 3.286 local terms energy: -126.935678 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -33.496 Dist. restrs. and SS energy: 10.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.179 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -425.849451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.849451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.631768 (E_RNA) where: Base-Base interactions energy: -320.331 where: short stacking energy: -113.984 Base-Backbone interact. energy: -0.003 local terms energy: -109.297599 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -18.444 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -28.531 Dist. restrs. and SS energy: 3.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -609.163127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.163127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.563673 (E_RNA) where: Base-Base interactions energy: -441.989 where: short stacking energy: -172.744 Base-Backbone interact. energy: -0.000 local terms energy: -167.574756 where: bonds (distance) C4'-P energy: -30.256 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -49.336 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: 23 Temperature: 0.950000 Total energy: -541.645905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.645905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.927236 (E_RNA) where: Base-Base interactions energy: -399.105 where: short stacking energy: -153.162 Base-Backbone interact. energy: 0.272 local terms energy: -146.093862 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -37.035 Dist. restrs. and SS energy: 3.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -499.269120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.269120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.821974 (E_RNA) where: Base-Base interactions energy: -359.579 where: short stacking energy: -140.695 Base-Backbone interact. energy: 1.247 local terms energy: -147.490043 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -34.573 Dist. restrs. and SS energy: 6.553 (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: 2 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -518.240322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.240322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.343936 (E_RNA) where: Base-Base interactions energy: -380.326 where: short stacking energy: -145.854 Base-Backbone interact. energy: -0.847 local terms energy: -139.171112 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -36.324 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -514.164585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.164585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.950244 (E_RNA) where: Base-Base interactions energy: -373.695 where: short stacking energy: -145.945 Base-Backbone interact. energy: -1.152 local terms energy: -142.102592 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -42.093 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: 6, replica: 4 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -487.119466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.119466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.406593 (E_RNA) where: Base-Base interactions energy: -355.732 where: short stacking energy: -135.349 Base-Backbone interact. energy: 0.659 local terms energy: -143.332964 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -39.461 Dist. restrs. and SS energy: 11.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -480.888427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.888427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.495052 (E_RNA) where: Base-Base interactions energy: -353.110 where: short stacking energy: -132.258 Base-Backbone interact. energy: -1.126 local terms energy: -133.259389 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -36.563 Dist. restrs. and SS energy: 6.607 (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: 5 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -436.315822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.315822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.906195 (E_RNA) where: Base-Base interactions energy: -335.268 where: short stacking energy: -133.662 Base-Backbone interact. energy: -0.266 local terms energy: -112.838379 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -10.506 tors. eta vs tors. theta energy: -34.582 Dist. restrs. and SS energy: 10.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.466 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -448.501861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.501861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.242974 (E_RNA) where: Base-Base interactions energy: -324.885 where: short stacking energy: -122.207 Base-Backbone interact. energy: 4.842 local terms energy: -137.199564 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -36.874 Dist. restrs. and SS energy: 8.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -433.024617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.024617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.368516 (E_RNA) where: Base-Base interactions energy: -313.741 where: short stacking energy: -123.206 Base-Backbone interact. energy: -0.581 local terms energy: -122.045987 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -34.819 Dist. restrs. and SS energy: 3.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -609.231712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.231712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.592522 (E_RNA) where: Base-Base interactions energy: -438.205 where: short stacking energy: -165.981 Base-Backbone interact. energy: -0.004 local terms energy: -171.383556 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -34.800 flat angles P-C4'-P energy: -27.646 tors. eta vs tors. theta energy: -49.436 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: 24 Temperature: 0.950000 Total energy: -544.053638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.053638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.616047 (E_RNA) where: Base-Base interactions energy: -398.945 where: short stacking energy: -142.250 Base-Backbone interact. energy: 0.765 local terms energy: -147.436701 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -38.443 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -520.165509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.165509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.413321 (E_RNA) where: Base-Base interactions energy: -372.598 where: short stacking energy: -146.650 Base-Backbone interact. energy: -2.091 local terms energy: -152.723744 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -40.437 Dist. restrs. and SS energy: 7.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -508.186582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.186582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.243306 (E_RNA) where: Base-Base interactions energy: -375.027 where: short stacking energy: -143.760 Base-Backbone interact. energy: -0.176 local terms energy: -138.040774 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -37.723 Dist. restrs. and SS energy: 5.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -525.348059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.348059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.513203 (E_RNA) where: Base-Base interactions energy: -383.038 where: short stacking energy: -147.546 Base-Backbone interact. energy: -0.747 local terms energy: -146.728094 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -43.526 Dist. restrs. and SS energy: 5.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -482.909612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.909612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.521360 (E_RNA) where: Base-Base interactions energy: -360.595 where: short stacking energy: -136.134 Base-Backbone interact. energy: -0.739 local terms energy: -125.187005 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -37.534 Dist. restrs. and SS energy: 3.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -447.113067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.113067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.747330 (E_RNA) where: Base-Base interactions energy: -334.039 where: short stacking energy: -126.446 Base-Backbone interact. energy: -0.962 local terms energy: -126.089551 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -33.491 Dist. restrs. and SS energy: 8.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.343 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -437.198091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.198091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.510722 (E_RNA) where: Base-Base interactions energy: -317.234 where: short stacking energy: -118.331 Base-Backbone interact. energy: -1.529 local terms energy: -126.747849 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -29.257 Dist. restrs. and SS energy: 8.313 (S_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: 24 Temperature: 1.300000 Total energy: -447.881259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.881259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.280136 (E_RNA) where: Base-Base interactions energy: -320.852 where: short stacking energy: -121.032 Base-Backbone interact. energy: -0.101 local terms energy: -130.327072 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -36.183 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: 10, replica: 1 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -418.282952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.282952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.356357 (E_RNA) where: Base-Base interactions energy: -319.601 where: short stacking energy: -111.529 Base-Backbone interact. energy: -0.906 local terms energy: -102.849677 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -19.931 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -29.640 Dist. restrs. and SS energy: 5.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -601.363849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.363849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.699960 (E_RNA) where: Base-Base interactions energy: -445.230 where: short stacking energy: -170.296 Base-Backbone interact. energy: -0.010 local terms energy: -156.460269 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -50.484 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: 25 Temperature: 0.950000 Total energy: -520.871321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.871321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.666269 (E_RNA) where: Base-Base interactions energy: -385.832 where: short stacking energy: -148.940 Base-Backbone interact. energy: -1.670 local terms energy: -137.163555 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -40.505 Dist. restrs. and SS energy: 3.795 (S_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: 25 Temperature: 1.000000 Total energy: -525.405143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.405143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.289713 (E_RNA) where: Base-Base interactions energy: -385.199 where: short stacking energy: -143.490 Base-Backbone interact. energy: -0.026 local terms energy: -145.064881 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -39.065 Dist. restrs. and SS energy: 4.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -503.259255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.259255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.845194 (E_RNA) where: Base-Base interactions energy: -368.164 where: short stacking energy: -137.521 Base-Backbone interact. energy: -0.265 local terms energy: -139.415509 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -38.978 Dist. restrs. and SS energy: 4.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -495.581785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.581785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.775343 (E_RNA) where: Base-Base interactions energy: -358.648 where: short stacking energy: -134.049 Base-Backbone interact. energy: -0.620 local terms energy: -140.507656 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -21.438 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -40.225 Dist. restrs. and SS energy: 4.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -482.102838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.102838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.487924 (E_RNA) where: Base-Base interactions energy: -363.276 where: short stacking energy: -131.180 Base-Backbone interact. energy: 2.228 local terms energy: -127.439905 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -21.951 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -37.593 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: 7, replica: 5 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -449.962937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.962937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.223591 (E_RNA) where: Base-Base interactions energy: -343.715 where: short stacking energy: -129.513 Base-Backbone interact. energy: -0.237 local terms energy: -112.944310 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -21.953 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -31.989 Dist. restrs. and SS energy: 5.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.673 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -473.543961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.543961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.249042 (E_RNA) where: Base-Base interactions energy: -355.055 where: short stacking energy: -145.450 Base-Backbone interact. energy: 3.050 local terms energy: -130.244086 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -39.451 Dist. restrs. and SS energy: 8.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -450.007677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.007677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.910060 (E_RNA) where: Base-Base interactions energy: -328.539 where: short stacking energy: -133.236 Base-Backbone interact. energy: -1.035 local terms energy: -127.336560 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -35.737 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: 1 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -408.581590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.581590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.091867 (E_RNA) where: Base-Base interactions energy: -303.253 where: short stacking energy: -98.492 Base-Backbone interact. energy: 0.380 local terms energy: -111.219062 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -20.574 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -27.016 Dist. restrs. and SS energy: 5.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -603.144468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.144468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.301782 (E_RNA) where: Base-Base interactions energy: -439.784 where: short stacking energy: -166.286 Base-Backbone interact. energy: -0.002 local terms energy: -163.516043 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -48.210 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -521.725823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.725823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.329273 (E_RNA) where: Base-Base interactions energy: -375.395 where: short stacking energy: -139.238 Base-Backbone interact. energy: -1.460 local terms energy: -147.473627 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -39.713 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: 3, replica: 10 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -517.346831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.346831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.908690 (E_RNA) where: Base-Base interactions energy: -376.740 where: short stacking energy: -140.287 Base-Backbone interact. energy: -0.093 local terms energy: -145.075039 where: bonds (distance) C4'-P energy: -33.299 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -36.786 Dist. restrs. and SS energy: 4.562 (S_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: 26 Temperature: 1.050000 Total energy: -512.300846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.300846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.729006 (E_RNA) where: Base-Base interactions energy: -372.294 where: short stacking energy: -149.896 Base-Backbone interact. energy: 1.017 local terms energy: -146.451485 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -41.004 Dist. restrs. and SS energy: 5.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -501.181166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.181166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.819916 (E_RNA) where: Base-Base interactions energy: -374.122 where: short stacking energy: -139.708 Base-Backbone interact. energy: -1.727 local terms energy: -132.970186 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -39.877 Dist. restrs. and SS energy: 7.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -479.906597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.906597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.421480 (E_RNA) where: Base-Base interactions energy: -357.187 where: short stacking energy: -139.517 Base-Backbone interact. energy: -0.712 local terms energy: -130.522612 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -16.573 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -41.336 Dist. restrs. and SS energy: 8.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -458.296297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.296297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.235188 (E_RNA) where: Base-Base interactions energy: -335.432 where: short stacking energy: -129.367 Base-Backbone interact. energy: 0.746 local terms energy: -131.394156 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -33.102 Dist. restrs. and SS energy: 6.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -468.498459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.498459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.820791 (E_RNA) where: Base-Base interactions energy: -347.395 where: short stacking energy: -128.556 Base-Backbone interact. energy: -1.713 local terms energy: -123.372302 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -38.093 Dist. restrs. and SS energy: 3.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -448.674957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.674957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.600909 (E_RNA) where: Base-Base interactions energy: -337.749 where: short stacking energy: -126.674 Base-Backbone interact. energy: -1.232 local terms energy: -115.619740 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -23.482 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -34.541 Dist. restrs. and SS energy: 5.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -423.341020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.341020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.194719 (E_RNA) where: Base-Base interactions energy: -316.579 where: short stacking energy: -123.780 Base-Backbone interact. energy: 0.337 local terms energy: -114.952373 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -17.282 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -31.415 Dist. restrs. and SS energy: 7.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -602.061119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.061119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.290559 (E_RNA) where: Base-Base interactions energy: -430.100 where: short stacking energy: -167.464 Base-Backbone interact. energy: -0.000 local terms energy: -172.190828 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -31.610 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -29.072 tors. eta vs tors. theta energy: -50.663 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: 10 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -529.503582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.503582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.092884 (E_RNA) where: Base-Base interactions energy: -392.277 where: short stacking energy: -137.724 Base-Backbone interact. energy: -0.224 local terms energy: -139.591326 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -38.707 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: 3, replica: 9 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -510.850491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.850491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.717438 (E_RNA) where: Base-Base interactions energy: -370.250 where: short stacking energy: -132.334 Base-Backbone interact. energy: -1.245 local terms energy: -142.222437 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -40.057 Dist. restrs. and SS energy: 2.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -511.870997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.870997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.029060 (E_RNA) where: Base-Base interactions energy: -383.892 where: short stacking energy: -139.103 Base-Backbone interact. energy: 0.123 local terms energy: -134.260107 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -38.890 Dist. restrs. and SS energy: 6.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -497.021857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.021857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.115901 (E_RNA) where: Base-Base interactions energy: -358.710 where: short stacking energy: -147.794 Base-Backbone interact. energy: -0.404 local terms energy: -146.002175 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -40.572 Dist. restrs. and SS energy: 8.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -493.297503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.297503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.423770 (E_RNA) where: Base-Base interactions energy: -373.604 where: short stacking energy: -141.536 Base-Backbone interact. energy: -1.286 local terms energy: -121.533861 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -21.406 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -35.409 Dist. restrs. and SS energy: 3.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -460.934713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.934713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.800010 (E_RNA) where: Base-Base interactions energy: -343.419 where: short stacking energy: -131.597 Base-Backbone interact. energy: 5.569 local terms energy: -128.129993 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -32.587 Dist. restrs. and SS energy: 4.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -448.468539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.468539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.445239 (E_RNA) where: Base-Base interactions energy: -324.877 where: short stacking energy: -117.991 Base-Backbone interact. energy: -1.687 local terms energy: -131.881382 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -33.366 Dist. restrs. and SS energy: 9.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -485.797408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.797408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.083150 (E_RNA) where: Base-Base interactions energy: -367.715 where: short stacking energy: -137.124 Base-Backbone interact. energy: 2.770 local terms energy: -124.064928 where: bonds (distance) C4'-P energy: -15.171 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -35.051 Dist. restrs. and SS energy: 2.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -430.108689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.108689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.721379 (E_RNA) where: Base-Base interactions energy: -321.125 where: short stacking energy: -115.091 Base-Backbone interact. energy: -0.135 local terms energy: -118.460713 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -31.192 Dist. restrs. and SS energy: 9.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -600.887111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.887111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.190450 (E_RNA) where: Base-Base interactions energy: -439.491 where: short stacking energy: -171.198 Base-Backbone interact. energy: -0.041 local terms energy: -161.658295 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -47.862 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: 28 Temperature: 0.950000 Total energy: -545.011640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.011640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.614987 (E_RNA) where: Base-Base interactions energy: -401.862 where: short stacking energy: -152.108 Base-Backbone interact. energy: 1.635 local terms energy: -145.387436 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -31.523 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -38.613 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: 9 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -513.154677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.154677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.641771 (E_RNA) where: Base-Base interactions energy: -379.870 where: short stacking energy: -142.284 Base-Backbone interact. energy: -0.403 local terms energy: -135.369518 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -39.700 Dist. restrs. and SS energy: 2.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -496.420041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.420041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.963448 (E_RNA) where: Base-Base interactions energy: -362.265 where: short stacking energy: -136.398 Base-Backbone interact. energy: -0.440 local terms energy: -139.258539 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -38.766 Dist. restrs. and SS energy: 5.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -509.857235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.857235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.333690 (E_RNA) where: Base-Base interactions energy: -374.226 where: short stacking energy: -142.704 Base-Backbone interact. energy: -0.732 local terms energy: -138.375743 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -41.602 Dist. restrs. and SS energy: 3.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -501.786234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.786234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.533190 (E_RNA) where: Base-Base interactions energy: -373.828 where: short stacking energy: -148.641 Base-Backbone interact. energy: 0.070 local terms energy: -131.775416 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -40.821 Dist. restrs. and SS energy: 3.747 (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: 28 Temperature: 1.200000 Total energy: -479.641897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.641897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.380777 (E_RNA) where: Base-Base interactions energy: -364.889 where: short stacking energy: -138.730 Base-Backbone interact. energy: 0.252 local terms energy: -122.656861 where: bonds (distance) C4'-P energy: -15.085 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -36.425 Dist. restrs. and SS energy: 6.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -454.700500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.700500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.412055 (E_RNA) where: Base-Base interactions energy: -337.272 where: short stacking energy: -125.705 Base-Backbone interact. energy: -2.270 local terms energy: -122.870568 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -21.680 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -33.559 Dist. restrs. and SS energy: 7.712 (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: 8 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -474.877616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.877616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.027901 (E_RNA) where: Base-Base interactions energy: -345.621 where: short stacking energy: -129.327 Base-Backbone interact. energy: -0.433 local terms energy: -130.989322 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -36.399 Dist. restrs. and SS energy: 2.150 (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: 28 Temperature: 1.350000 Total energy: -425.220599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.220599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.970486 (E_RNA) where: Base-Base interactions energy: -315.594 where: short stacking energy: -109.338 Base-Backbone interact. energy: -0.842 local terms energy: -113.535136 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -7.113 tors. eta vs tors. theta energy: -30.471 Dist. restrs. and SS energy: 4.750 (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: 6 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -595.429349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.429349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.586896 (E_RNA) where: Base-Base interactions energy: -432.272 where: short stacking energy: -170.416 Base-Backbone interact. energy: -0.001 local terms energy: -163.314056 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -48.584 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: 10 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -559.910827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.910827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.235890 (E_RNA) where: Base-Base interactions energy: -404.396 where: short stacking energy: -155.282 Base-Backbone interact. energy: -1.421 local terms energy: -155.417932 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -40.149 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -530.581812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.581812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.407653 (E_RNA) where: Base-Base interactions energy: -389.607 where: short stacking energy: -143.032 Base-Backbone interact. energy: -1.801 local terms energy: -141.999900 where: bonds (distance) C4'-P energy: -28.733 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -38.667 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: 4, replica: 3 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -514.144658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.144658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.135558 (E_RNA) where: Base-Base interactions energy: -389.169 where: short stacking energy: -148.359 Base-Backbone interact. energy: -0.602 local terms energy: -129.364846 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: -37.590 Dist. restrs. and SS energy: 4.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -493.905215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.905215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.091546 (E_RNA) where: Base-Base interactions energy: -366.945 where: short stacking energy: -136.753 Base-Backbone interact. energy: -0.427 local terms energy: -133.719246 where: bonds (distance) C4'-P energy: -29.653 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -21.651 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -38.134 Dist. restrs. and SS energy: 7.186 (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: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -513.985660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.985660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.298307 (E_RNA) where: Base-Base interactions energy: -379.710 where: short stacking energy: -140.908 Base-Backbone interact. energy: -0.008 local terms energy: -137.580225 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -18.957 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -42.723 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: 7, replica: 2 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -495.120254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.120254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.593491 (E_RNA) where: Base-Base interactions energy: -363.851 where: short stacking energy: -147.379 Base-Backbone interact. energy: -0.373 local terms energy: -137.955870 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -41.468 Dist. restrs. and SS energy: 6.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -473.096033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.096033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.970067 (E_RNA) where: Base-Base interactions energy: -350.958 where: short stacking energy: -130.235 Base-Backbone interact. energy: -0.437 local terms energy: -123.575726 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -22.559 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -35.238 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -440.617438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.617438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.819727 (E_RNA) where: Base-Base interactions energy: -330.721 where: short stacking energy: -124.581 Base-Backbone interact. energy: -0.717 local terms energy: -120.381575 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -18.976 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -32.468 Dist. restrs. and SS energy: 11.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -416.708101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.708101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.579594 (E_RNA) where: Base-Base interactions energy: -322.209 where: short stacking energy: -126.633 Base-Backbone interact. energy: 0.421 local terms energy: -103.791142 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -21.032 flat angles P-C4'-P energy: -9.353 tors. eta vs tors. theta energy: -31.545 Dist. restrs. and SS energy: 8.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -602.193384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.193384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.426469 (E_RNA) where: Base-Base interactions energy: -432.824 where: short stacking energy: -169.386 Base-Backbone interact. energy: -0.001 local terms energy: -169.601696 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -27.763 tors. eta vs tors. theta energy: -49.528 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: 2, replica: 10 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -551.542024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.542024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.804981 (E_RNA) where: Base-Base interactions energy: -407.335 where: short stacking energy: -149.642 Base-Backbone interact. energy: 0.285 local terms energy: -145.754593 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -38.005 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -522.354278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.354278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.020063 (E_RNA) where: Base-Base interactions energy: -387.557 where: short stacking energy: -142.155 Base-Backbone interact. energy: -0.035 local terms energy: -137.428024 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -41.124 Dist. restrs. and SS energy: 2.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -548.175773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.175773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.476947 (E_RNA) where: Base-Base interactions energy: -414.344 where: short stacking energy: -154.656 Base-Backbone interact. energy: -0.091 local terms energy: -134.042245 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -15.877 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -43.293 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: 30 Temperature: 1.100000 Total energy: -527.039356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.039356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.994955 (E_RNA) where: Base-Base interactions energy: -387.562 where: short stacking energy: -143.061 Base-Backbone interact. energy: -0.187 local terms energy: -142.426631 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -39.387 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.181 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -492.086416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.086416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.505443 (E_RNA) where: Base-Base interactions energy: -368.943 where: short stacking energy: -141.133 Base-Backbone interact. energy: -1.223 local terms energy: -126.339207 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -39.495 Dist. restrs. and SS energy: 4.419 (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: 2 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -491.004813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.004813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.283187 (E_RNA) where: Base-Base interactions energy: -372.281 where: short stacking energy: -142.735 Base-Backbone interact. energy: -0.018 local terms energy: -123.984985 where: bonds (distance) C4'-P energy: -11.136 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -35.007 Dist. restrs. and SS energy: 5.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -471.618950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.618950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.555797 (E_RNA) where: Base-Base interactions energy: -342.908 where: short stacking energy: -127.104 Base-Backbone interact. energy: -0.050 local terms energy: -134.597606 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -37.251 Dist. restrs. and SS energy: 5.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -440.394781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.394781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.853490 (E_RNA) where: Base-Base interactions energy: -326.579 where: short stacking energy: -113.513 Base-Backbone interact. energy: -1.955 local terms energy: -119.318661 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -30.673 Dist. restrs. and SS energy: 7.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -414.798439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.798439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.692426 (E_RNA) where: Base-Base interactions energy: -305.892 where: short stacking energy: -108.050 Base-Backbone interact. energy: -1.884 local terms energy: -118.916301 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -21.774 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -31.524 Dist. restrs. and SS energy: 11.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -597.803099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.803099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.006804 (E_RNA) where: Base-Base interactions energy: -438.185 where: short stacking energy: -165.551 Base-Backbone interact. energy: -0.005 local terms energy: -159.816592 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -33.476 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -49.822 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: 10 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -551.402312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.402312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.374238 (E_RNA) where: Base-Base interactions energy: -403.143 where: short stacking energy: -146.944 Base-Backbone interact. energy: 0.544 local terms energy: -149.775829 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -39.773 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -530.763617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.763617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.941243 (E_RNA) where: Base-Base interactions energy: -394.027 where: short stacking energy: -144.818 Base-Backbone interact. energy: -0.877 local terms energy: -140.037118 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -41.064 Dist. restrs. and SS energy: 4.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -539.646863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.646863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.262543 (E_RNA) where: Base-Base interactions energy: -409.930 where: short stacking energy: -147.974 Base-Backbone interact. energy: -0.839 local terms energy: -130.493421 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -20.029 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -41.428 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -541.156867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.156867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.943403 (E_RNA) where: Base-Base interactions energy: -404.606 where: short stacking energy: -147.212 Base-Backbone interact. energy: -0.445 local terms energy: -136.892304 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -22.195 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -44.998 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -517.587632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.587632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.440932 (E_RNA) where: Base-Base interactions energy: -381.356 where: short stacking energy: -148.925 Base-Backbone interact. energy: 0.625 local terms energy: -138.709737 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -40.342 Dist. restrs. and SS energy: 1.853 (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: 31 Temperature: 1.200000 Total energy: -476.800610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.800610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.820818 (E_RNA) where: Base-Base interactions energy: -361.810 where: short stacking energy: -130.592 Base-Backbone interact. energy: -1.110 local terms energy: -117.900358 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -14.807 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -37.995 Dist. restrs. and SS energy: 4.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -446.930482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.930482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.658927 (E_RNA) where: Base-Base interactions energy: -333.591 where: short stacking energy: -125.556 Base-Backbone interact. energy: -1.571 local terms energy: -115.496861 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -32.545 Dist. restrs. and SS energy: 3.728 (S_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: 31 Temperature: 1.300000 Total energy: -463.785666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.785666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.610421 (E_RNA) where: Base-Base interactions energy: -347.548 where: short stacking energy: -132.587 Base-Backbone interact. energy: 0.315 local terms energy: -118.377471 where: bonds (distance) C4'-P energy: -14.339 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -35.585 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: 10, replica: 7 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -417.833048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.833048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.991147 (E_RNA) where: Base-Base interactions energy: -319.023 where: short stacking energy: -119.122 Base-Backbone interact. energy: -0.462 local terms energy: -109.684703 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -21.025 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -31.948 Dist. restrs. and SS energy: 11.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -608.993540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.993540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.190639 (E_RNA) where: Base-Base interactions energy: -440.971 where: short stacking energy: -170.610 Base-Backbone interact. energy: -0.001 local terms energy: -168.218920 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -34.465 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -49.920 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: 32 Temperature: 0.950000 Total energy: -539.664902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.664902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.954789 (E_RNA) where: Base-Base interactions energy: -398.987 where: short stacking energy: -151.569 Base-Backbone interact. energy: 0.098 local terms energy: -144.066587 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -36.333 Dist. restrs. and SS energy: 3.290 (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: 9 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -536.520948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.520948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.741382 (E_RNA) where: Base-Base interactions energy: -393.315 where: short stacking energy: -144.255 Base-Backbone interact. energy: -1.039 local terms energy: -144.387031 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -32.914 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -38.814 Dist. restrs. and SS energy: 2.220 (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: 5 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -540.179644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.179644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.981605 (E_RNA) where: Base-Base interactions energy: -398.388 where: short stacking energy: -141.848 Base-Backbone interact. energy: -0.009 local terms energy: -144.584193 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -42.690 Dist. restrs. and SS energy: 2.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -518.811547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.811547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.767089 (E_RNA) where: Base-Base interactions energy: -386.311 where: short stacking energy: -152.808 Base-Backbone interact. energy: -0.088 local terms energy: -137.377187 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -35.909 Dist. restrs. and SS energy: 4.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -547.267639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.267639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.574690 (E_RNA) where: Base-Base interactions energy: -409.714 where: short stacking energy: -153.550 Base-Backbone interact. energy: -1.389 local terms energy: -136.471243 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -44.818 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: 7, replica: 4 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -477.691840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.691840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.784841 (E_RNA) where: Base-Base interactions energy: -350.822 where: short stacking energy: -128.901 Base-Backbone interact. energy: -0.448 local terms energy: -135.515632 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -36.683 Dist. restrs. and SS energy: 9.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -439.585173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.585173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.465631 (E_RNA) where: Base-Base interactions energy: -328.075 where: short stacking energy: -115.066 Base-Backbone interact. energy: -0.928 local terms energy: -116.462262 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: -31.408 Dist. restrs. and SS energy: 5.880 (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: 32 Temperature: 1.300000 Total energy: -476.390880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.390880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.416710 (E_RNA) where: Base-Base interactions energy: -353.378 where: short stacking energy: -131.096 Base-Backbone interact. energy: -0.007 local terms energy: -128.031436 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -17.860 flat angles C4'-P-C4' energy: -23.118 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -40.964 Dist. restrs. and SS energy: 5.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -428.044486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.044486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.397200 (E_RNA) where: Base-Base interactions energy: -325.758 where: short stacking energy: -121.692 Base-Backbone interact. energy: -1.184 local terms energy: -108.458791 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -12.119 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -35.947 Dist. restrs. and SS energy: 7.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -600.572168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.572168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.194902 (E_RNA) where: Base-Base interactions energy: -436.989 where: short stacking energy: -170.823 Base-Backbone interact. energy: -0.002 local terms energy: -164.203167 where: bonds (distance) C4'-P energy: -28.870 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -27.963 tors. eta vs tors. theta energy: -49.456 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: 9 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -531.697372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.697372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.577206 (E_RNA) where: Base-Base interactions energy: -394.256 where: short stacking energy: -146.628 Base-Backbone interact. energy: -0.156 local terms energy: -139.165556 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -39.330 Dist. restrs. and SS energy: 1.880 (S_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: 33 Temperature: 1.000000 Total energy: -541.384823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.384823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.784959 (E_RNA) where: Base-Base interactions energy: -405.093 where: short stacking energy: -150.013 Base-Backbone interact. energy: -0.378 local terms energy: -137.313738 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -38.103 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: 4, replica: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -547.662188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.662188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.967482 (E_RNA) where: Base-Base interactions energy: -405.100 where: short stacking energy: -146.208 Base-Backbone interact. energy: -0.002 local terms energy: -142.864930 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -43.675 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: 2 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -529.652086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.652086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.450868 (E_RNA) where: Base-Base interactions energy: -385.018 where: short stacking energy: -138.775 Base-Backbone interact. energy: -0.176 local terms energy: -145.256673 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -36.552 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -556.568163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.568163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.030260 (E_RNA) where: Base-Base interactions energy: -412.551 where: short stacking energy: -155.826 Base-Backbone interact. energy: -0.413 local terms energy: -144.066490 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -43.563 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -484.347866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.347866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.855587 (E_RNA) where: Base-Base interactions energy: -362.296 where: short stacking energy: -132.953 Base-Backbone interact. energy: -0.803 local terms energy: -128.756514 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -33.677 Dist. restrs. and SS energy: 7.508 (S_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: 33 Temperature: 1.250000 Total energy: -481.581384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.581384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.404992 (E_RNA) where: Base-Base interactions energy: -354.136 where: short stacking energy: -132.709 Base-Backbone interact. energy: 0.113 local terms energy: -129.382522 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -38.236 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: 9, replica: 1 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -443.143231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.143231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.446750 (E_RNA) where: Base-Base interactions energy: -325.704 where: short stacking energy: -124.752 Base-Backbone interact. energy: -1.380 local terms energy: -122.362393 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -32.170 Dist. restrs. and SS energy: 6.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -414.048171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.048171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.471253 (E_RNA) where: Base-Base interactions energy: -302.130 where: short stacking energy: -117.386 Base-Backbone interact. energy: -1.962 local terms energy: -126.378567 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -31.296 Dist. restrs. and SS energy: 16.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -612.124622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.124622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.188547 (E_RNA) where: Base-Base interactions energy: -446.866 where: short stacking energy: -173.271 Base-Backbone interact. energy: -0.001 local terms energy: -165.321648 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -28.112 tors. eta vs tors. theta energy: -51.836 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: 9 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -529.388694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.388694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.091212 (E_RNA) where: Base-Base interactions energy: -384.415 where: short stacking energy: -142.938 Base-Backbone interact. energy: -1.142 local terms energy: -148.534084 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -40.056 Dist. restrs. and SS energy: 4.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -565.035099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.035099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.449195 (E_RNA) where: Base-Base interactions energy: -424.252 where: short stacking energy: -161.789 Base-Backbone interact. energy: -0.031 local terms energy: -141.166055 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -47.078 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: 4, replica: 10 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -542.862054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.862054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.429143 (E_RNA) where: Base-Base interactions energy: -401.684 where: short stacking energy: -147.841 Base-Backbone interact. energy: -1.264 local terms energy: -140.480789 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -40.226 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: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -567.286061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.286061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.607900 (E_RNA) where: Base-Base interactions energy: -419.073 where: short stacking energy: -160.913 Base-Backbone interact. energy: -0.639 local terms energy: -147.896381 where: bonds (distance) C4'-P energy: -31.351 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -46.490 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: 2 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -509.526377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.526377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.305363 (E_RNA) where: Base-Base interactions energy: -373.701 where: short stacking energy: -142.081 Base-Backbone interact. energy: 0.361 local terms energy: -137.965607 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -38.548 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -497.512222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.512222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.806139 (E_RNA) where: Base-Base interactions energy: -360.560 where: short stacking energy: -133.983 Base-Backbone interact. energy: -0.239 local terms energy: -139.007472 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -37.327 Dist. restrs. and SS energy: 2.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -479.097168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.097168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.349649 (E_RNA) where: Base-Base interactions energy: -352.343 where: short stacking energy: -131.077 Base-Backbone interact. energy: -0.285 local terms energy: -134.721973 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -22.803 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -37.698 Dist. restrs. and SS energy: 8.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -426.018298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.018298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.779299 (E_RNA) where: Base-Base interactions energy: -322.793 where: short stacking energy: -125.596 Base-Backbone interact. energy: -2.096 local terms energy: -109.136155 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -7.283 tors. eta vs tors. theta energy: -33.196 Dist. restrs. and SS energy: 7.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -410.574742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.574742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.803080 (E_RNA) where: Base-Base interactions energy: -301.063 where: short stacking energy: -110.802 Base-Backbone interact. energy: -2.279 local terms energy: -112.461217 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -18.208 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -33.375 Dist. restrs. and SS energy: 5.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -600.950144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.950144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.058705 (E_RNA) where: Base-Base interactions energy: -443.382 where: short stacking energy: -168.804 Base-Backbone interact. energy: -0.003 local terms energy: -157.673943 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -50.653 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -574.204245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.204245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.709040 (E_RNA) where: Base-Base interactions energy: -420.383 where: short stacking energy: -157.764 Base-Backbone interact. energy: -0.060 local terms energy: -154.265330 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -44.997 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: 35 Temperature: 1.000000 Total energy: -528.316136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.316136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.735851 (E_RNA) where: Base-Base interactions energy: -392.589 where: short stacking energy: -142.989 Base-Backbone interact. energy: -0.629 local terms energy: -136.607607 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -21.754 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -41.273 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -568.618282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.618282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.042027 (E_RNA) where: Base-Base interactions energy: -417.716 where: short stacking energy: -159.341 Base-Backbone interact. energy: -0.802 local terms energy: -150.524194 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -42.933 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -542.292036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.292036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.763585 (E_RNA) where: Base-Base interactions energy: -411.338 where: short stacking energy: -152.290 Base-Backbone interact. energy: -0.365 local terms energy: -131.061228 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -38.502 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: 2 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -508.178590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.178590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.283174 (E_RNA) where: Base-Base interactions energy: -365.552 where: short stacking energy: -132.890 Base-Backbone interact. energy: -0.891 local terms energy: -142.840261 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -39.193 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -498.698821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.698821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.481589 (E_RNA) where: Base-Base interactions energy: -362.332 where: short stacking energy: -126.017 Base-Backbone interact. energy: 2.213 local terms energy: -140.362689 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -39.671 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -469.942380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.942380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.467594 (E_RNA) where: Base-Base interactions energy: -348.403 where: short stacking energy: -133.480 Base-Backbone interact. energy: -0.546 local terms energy: -127.518644 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -38.634 Dist. restrs. and SS energy: 6.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -433.560294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.560294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.223688 (E_RNA) where: Base-Base interactions energy: -313.920 where: short stacking energy: -120.720 Base-Backbone interact. energy: -1.014 local terms energy: -125.522773 where: bonds (distance) C4'-P energy: -32.729 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -32.182 Dist. restrs. and SS energy: 6.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -432.397673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.397673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.215093 (E_RNA) where: Base-Base interactions energy: -333.854 where: short stacking energy: -130.811 Base-Backbone interact. energy: 1.268 local terms energy: -105.628653 where: bonds (distance) C4'-P energy: -14.734 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -31.054 Dist. restrs. and SS energy: 5.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -599.237587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.237587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.594446 (E_RNA) where: Base-Base interactions energy: -433.376 where: short stacking energy: -171.776 Base-Backbone interact. energy: -0.001 local terms energy: -166.217899 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -33.447 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -49.753 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: 2, replica: 5 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -572.641382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.641382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.932767 (E_RNA) where: Base-Base interactions energy: -430.113 where: short stacking energy: -158.594 Base-Backbone interact. energy: -0.024 local terms energy: -142.795224 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -44.033 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: 3 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -576.198885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.198885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.662856 (E_RNA) where: Base-Base interactions energy: -420.934 where: short stacking energy: -161.575 Base-Backbone interact. energy: -1.426 local terms energy: -154.302320 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -45.622 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -519.572678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.572678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.263260 (E_RNA) where: Base-Base interactions energy: -393.787 where: short stacking energy: -153.834 Base-Backbone interact. energy: -0.992 local terms energy: -127.484064 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -17.845 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -42.808 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -519.222283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.222283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.062983 (E_RNA) where: Base-Base interactions energy: -389.031 where: short stacking energy: -143.693 Base-Backbone interact. energy: -0.030 local terms energy: -133.001631 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -37.889 Dist. restrs. and SS energy: 2.841 (S_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: 36 Temperature: 1.150000 Total energy: -534.246981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.246981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.102249 (E_RNA) where: Base-Base interactions energy: -404.938 where: short stacking energy: -150.349 Base-Backbone interact. energy: 0.939 local terms energy: -131.437902 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -36.360 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -474.562120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.562120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.741060 (E_RNA) where: Base-Base interactions energy: -351.950 where: short stacking energy: -133.408 Base-Backbone interact. energy: -1.052 local terms energy: -129.739346 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -22.932 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -40.110 Dist. restrs. and SS energy: 8.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -489.458212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.458212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.136669 (E_RNA) where: Base-Base interactions energy: -362.103 where: short stacking energy: -136.109 Base-Backbone interact. energy: 0.253 local terms energy: -130.286348 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -39.087 Dist. restrs. and SS energy: 2.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -431.845828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.845828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.585987 (E_RNA) where: Base-Base interactions energy: -320.234 where: short stacking energy: -113.544 Base-Backbone interact. energy: -0.863 local terms energy: -114.489671 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -22.402 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -26.145 Dist. restrs. and SS energy: 3.740 (S_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: 36 Temperature: 1.350000 Total energy: -423.054365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.054365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.601602 (E_RNA) where: Base-Base interactions energy: -304.511 where: short stacking energy: -119.241 Base-Backbone interact. energy: -1.480 local terms energy: -128.611335 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -33.007 Dist. restrs. and SS energy: 11.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -601.493351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.493351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.943871 (E_RNA) where: Base-Base interactions energy: -443.076 where: short stacking energy: -170.005 Base-Backbone interact. energy: -0.001 local terms energy: -158.867510 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -51.318 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: 3 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -576.401073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.401073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.931481 (E_RNA) where: Base-Base interactions energy: -423.186 where: short stacking energy: -162.493 Base-Backbone interact. energy: -1.001 local terms energy: -152.744431 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -45.765 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: 5 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -573.189486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.189486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.501735 (E_RNA) where: Base-Base interactions energy: -429.198 where: short stacking energy: -163.427 Base-Backbone interact. energy: -0.002 local terms energy: -144.404534 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -45.604 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -516.155214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.155214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.090469 (E_RNA) where: Base-Base interactions energy: -377.738 where: short stacking energy: -138.595 Base-Backbone interact. energy: -0.791 local terms energy: -141.561405 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -37.018 Dist. restrs. and SS energy: 3.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -516.688455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.688455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.568154 (E_RNA) where: Base-Base interactions energy: -382.748 where: short stacking energy: -142.129 Base-Backbone interact. energy: -0.302 local terms energy: -135.517838 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -37.360 Dist. restrs. and SS energy: 1.880 (S_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: 37 Temperature: 1.150000 Total energy: -535.037690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.037690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.882605 (E_RNA) where: Base-Base interactions energy: -393.358 where: short stacking energy: -144.204 Base-Backbone interact. energy: 1.833 local terms energy: -144.357342 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -40.124 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: 4 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -475.546322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.546322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.108089 (E_RNA) where: Base-Base interactions energy: -355.475 where: short stacking energy: -137.599 Base-Backbone interact. energy: 0.330 local terms energy: -129.963013 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -35.060 Dist. restrs. and SS energy: 9.562 (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: 8 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -493.000371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.000371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.460524 (E_RNA) where: Base-Base interactions energy: -362.080 where: short stacking energy: -142.818 Base-Backbone interact. energy: 0.121 local terms energy: -134.502274 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -36.669 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: 9, replica: 1 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -420.887725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.887725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.206542 (E_RNA) where: Base-Base interactions energy: -307.363 where: short stacking energy: -114.342 Base-Backbone interact. energy: 1.634 local terms energy: -123.477815 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -32.877 Dist. restrs. and SS energy: 8.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -402.209230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.209230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.102332 (E_RNA) where: Base-Base interactions energy: -307.565 where: short stacking energy: -117.411 Base-Backbone interact. energy: -0.310 local terms energy: -110.227629 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -15.902 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -30.453 Dist. restrs. and SS energy: 15.893 (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: 3 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -585.773145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.773145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.164941 (E_RNA) where: Base-Base interactions energy: -428.627 where: short stacking energy: -162.899 Base-Backbone interact. energy: -0.764 local terms energy: -156.773883 where: bonds (distance) C4'-P energy: -27.607 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -45.898 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: 6 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -599.634958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.634958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.785143 (E_RNA) where: Base-Base interactions energy: -443.780 where: short stacking energy: -173.471 Base-Backbone interact. energy: -0.001 local terms energy: -156.004365 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -48.769 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -574.148871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.148871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.368304 (E_RNA) where: Base-Base interactions energy: -416.251 where: short stacking energy: -156.737 Base-Backbone interact. energy: -0.279 local terms energy: -157.838594 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -47.937 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: 38 Temperature: 1.050000 Total energy: -513.956587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.956587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.214660 (E_RNA) where: Base-Base interactions energy: -377.296 where: short stacking energy: -143.978 Base-Backbone interact. energy: -0.141 local terms energy: -142.777759 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -38.054 Dist. restrs. and SS energy: 6.258 (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: 2 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -502.191694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.191694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.365577 (E_RNA) where: Base-Base interactions energy: -375.163 where: short stacking energy: -135.046 Base-Backbone interact. energy: 0.941 local terms energy: -129.142860 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -37.174 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: 6, replica: 10 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -519.488538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.488538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.703877 (E_RNA) where: Base-Base interactions energy: -397.419 where: short stacking energy: -146.096 Base-Backbone interact. energy: 5.153 local terms energy: -129.437930 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -38.938 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -485.221135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.221135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.637979 (E_RNA) where: Base-Base interactions energy: -353.263 where: short stacking energy: -136.842 Base-Backbone interact. energy: -0.593 local terms energy: -134.782249 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -20.227 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -37.534 Dist. restrs. and SS energy: 3.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -465.183076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.183076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.785910 (E_RNA) where: Base-Base interactions energy: -342.652 where: short stacking energy: -131.367 Base-Backbone interact. energy: -0.583 local terms energy: -126.550883 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -35.337 Dist. restrs. and SS energy: 4.603 (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: 1 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -433.601270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.601270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.969157 (E_RNA) where: Base-Base interactions energy: -322.200 where: short stacking energy: -127.340 Base-Backbone interact. energy: 1.625 local terms energy: -120.394111 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -34.735 Dist. restrs. and SS energy: 7.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -424.045117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.045117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.887031 (E_RNA) where: Base-Base interactions energy: -317.600 where: short stacking energy: -115.095 Base-Backbone interact. energy: -0.792 local terms energy: -114.494967 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -30.172 Dist. restrs. and SS energy: 8.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -582.407740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.407740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.595594 (E_RNA) where: Base-Base interactions energy: -428.017 where: short stacking energy: -164.255 Base-Backbone interact. energy: -0.245 local terms energy: -154.333300 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -44.963 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -601.445133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.445133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.606811 (E_RNA) where: Base-Base interactions energy: -440.744 where: short stacking energy: -166.868 Base-Backbone interact. energy: -0.290 local terms energy: -160.572933 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -567.191972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.191972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.730369 (E_RNA) where: Base-Base interactions energy: -413.461 where: short stacking energy: -150.921 Base-Backbone interact. energy: -0.008 local terms energy: -155.309204 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -43.989 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.048 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -516.717306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.717306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.340818 (E_RNA) where: Base-Base interactions energy: -384.658 where: short stacking energy: -146.491 Base-Backbone interact. energy: 2.335 local terms energy: -136.017088 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -38.012 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -523.216360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.216360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.166130 (E_RNA) where: Base-Base interactions energy: -394.514 where: short stacking energy: -149.522 Base-Backbone interact. energy: -1.026 local terms energy: -131.625451 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -23.217 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -38.428 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: 6, replica: 10 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -544.841332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.841332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.378438 (E_RNA) where: Base-Base interactions energy: -414.740 where: short stacking energy: -149.873 Base-Backbone interact. energy: -1.849 local terms energy: -128.788902 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -38.276 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: 7, replica: 8 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -490.734305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.734305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.661534 (E_RNA) where: Base-Base interactions energy: -358.137 where: short stacking energy: -137.943 Base-Backbone interact. energy: 2.023 local terms energy: -137.547286 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -39.946 Dist. restrs. and SS energy: 2.927 (S_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: 39 Temperature: 1.250000 Total energy: -457.888940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.888940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.561030 (E_RNA) where: Base-Base interactions energy: -340.090 where: short stacking energy: -133.937 Base-Backbone interact. energy: -0.761 local terms energy: -127.710028 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -35.397 Dist. restrs. and SS energy: 10.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -425.321470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.321470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.274842 (E_RNA) where: Base-Base interactions energy: -315.642 where: short stacking energy: -111.759 Base-Backbone interact. energy: 2.645 local terms energy: -117.277567 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -23.179 Dist. restrs. and SS energy: 4.953 (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: 7 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -424.171269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.171269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.054424 (E_RNA) where: Base-Base interactions energy: -309.038 where: short stacking energy: -121.380 Base-Backbone interact. energy: -0.813 local terms energy: -124.204077 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -20.082 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -32.038 Dist. restrs. and SS energy: 9.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -603.139089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.139089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.350382 (E_RNA) where: Base-Base interactions energy: -439.543 where: short stacking energy: -172.511 Base-Backbone interact. energy: -0.002 local terms energy: -163.806187 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -50.863 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: 3 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -589.400161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.400161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.010323 (E_RNA) where: Base-Base interactions energy: -433.341 where: short stacking energy: -164.212 Base-Backbone interact. energy: -0.531 local terms energy: -156.138786 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -33.130 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -44.801 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: 3, replica: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -579.346561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.346561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.409263 (E_RNA) where: Base-Base interactions energy: -422.386 where: short stacking energy: -165.867 Base-Backbone interact. energy: -0.295 local terms energy: -156.727434 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -47.251 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -521.442556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.442556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.282781 (E_RNA) where: Base-Base interactions energy: -380.110 where: short stacking energy: -139.553 Base-Backbone interact. energy: 0.570 local terms energy: -144.742554 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -38.127 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: 5, replica: 10 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -527.589962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.589962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.078096 (E_RNA) where: Base-Base interactions energy: -395.936 where: short stacking energy: -144.720 Base-Backbone interact. energy: 1.569 local terms energy: -135.711005 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -38.498 Dist. restrs. and SS energy: 2.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -501.366594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.366594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.711872 (E_RNA) where: Base-Base interactions energy: -371.531 where: short stacking energy: -141.215 Base-Backbone interact. energy: -1.327 local terms energy: -132.854074 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -39.072 Dist. restrs. and SS energy: 4.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -508.375827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.375827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.979524 (E_RNA) where: Base-Base interactions energy: -373.595 where: short stacking energy: -137.609 Base-Backbone interact. energy: 1.072 local terms energy: -138.050688 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -38.502 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -449.862313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.862313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.781833 (E_RNA) where: Base-Base interactions energy: -340.346 where: short stacking energy: -129.764 Base-Backbone interact. energy: 6.364 local terms energy: -119.800485 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -21.754 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -34.374 Dist. restrs. and SS energy: 3.920 (S_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: 40 Temperature: 1.300000 Total energy: -430.289607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.289607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.606220 (E_RNA) where: Base-Base interactions energy: -314.279 where: short stacking energy: -112.446 Base-Backbone interact. energy: -2.882 local terms energy: -118.445890 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -22.900 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -29.127 Dist. restrs. and SS energy: 5.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -399.175527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.175527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.556986 (E_RNA) where: Base-Base interactions energy: -286.789 where: short stacking energy: -104.088 Base-Backbone interact. energy: -0.313 local terms energy: -119.455427 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -27.270 Dist. restrs. and SS energy: 7.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -606.061761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.061761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.378091 (E_RNA) where: Base-Base interactions energy: -439.940 where: short stacking energy: -168.852 Base-Backbone interact. energy: -0.000 local terms energy: -166.438144 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -50.379 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: 3 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -579.698050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.698050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.897126 (E_RNA) where: Base-Base interactions energy: -420.596 where: short stacking energy: -162.916 Base-Backbone interact. energy: -0.327 local terms energy: -158.974088 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -43.790 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: 5 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -589.704529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.704529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.260809 (E_RNA) where: Base-Base interactions energy: -431.483 where: short stacking energy: -164.312 Base-Backbone interact. energy: -0.003 local terms energy: -158.774482 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -47.857 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: 4, replica: 10 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -533.166436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.166436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.046394 (E_RNA) where: Base-Base interactions energy: -400.507 where: short stacking energy: -143.127 Base-Backbone interact. energy: 0.706 local terms energy: -134.244962 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -37.962 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -517.732304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.732304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.966034 (E_RNA) where: Base-Base interactions energy: -384.072 where: short stacking energy: -141.571 Base-Backbone interact. energy: -0.389 local terms energy: -134.504923 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -39.212 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -511.708002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.708002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.908588 (E_RNA) where: Base-Base interactions energy: -384.099 where: short stacking energy: -146.943 Base-Backbone interact. energy: -0.297 local terms energy: -129.512807 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -38.160 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: 7, replica: 9 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -496.854037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.854037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.447459 (E_RNA) where: Base-Base interactions energy: -373.425 where: short stacking energy: -137.396 Base-Backbone interact. energy: -0.675 local terms energy: -125.347955 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -16.958 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -38.348 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: 8, replica: 4 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -435.893605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.893605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.393791 (E_RNA) where: Base-Base interactions energy: -326.871 where: short stacking energy: -130.246 Base-Backbone interact. energy: 1.346 local terms energy: -121.869286 where: bonds (distance) C4'-P energy: -15.715 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -34.938 Dist. restrs. and SS energy: 11.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -428.843771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.843771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.088847 (E_RNA) where: Base-Base interactions energy: -309.921 where: short stacking energy: -107.043 Base-Backbone interact. energy: -1.501 local terms energy: -125.285000 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -8.072 tors. eta vs tors. theta energy: -37.404 Dist. restrs. and SS energy: 7.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -408.795646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.795646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.413749 (E_RNA) where: Base-Base interactions energy: -290.405 where: short stacking energy: -105.136 Base-Backbone interact. energy: 0.456 local terms energy: -125.464462 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -29.171 Dist. restrs. and SS energy: 6.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -603.843726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.843726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.067250 (E_RNA) where: Base-Base interactions energy: -437.532 where: short stacking energy: -170.631 Base-Backbone interact. energy: -0.042 local terms energy: -166.493141 where: bonds (distance) C4'-P energy: -32.383 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -574.154654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.154654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.434275 (E_RNA) where: Base-Base interactions energy: -420.268 where: short stacking energy: -164.067 Base-Backbone interact. energy: -0.479 local terms energy: -153.687624 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -31.645 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -44.555 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -591.843563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.843563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.047827 (E_RNA) where: Base-Base interactions energy: -429.110 where: short stacking energy: -164.769 Base-Backbone interact. energy: -0.240 local terms energy: -162.698256 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -50.236 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -552.627855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.627855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.327149 (E_RNA) where: Base-Base interactions energy: -408.246 where: short stacking energy: -150.628 Base-Backbone interact. energy: -0.591 local terms energy: -144.490094 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -39.323 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -508.476393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.476393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.670875 (E_RNA) where: Base-Base interactions energy: -367.806 where: short stacking energy: -139.480 Base-Backbone interact. energy: 0.090 local terms energy: -142.993094 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -38.027 Dist. restrs. and SS energy: 2.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -505.080268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.080268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.399823 (E_RNA) where: Base-Base interactions energy: -370.794 where: short stacking energy: -135.345 Base-Backbone interact. energy: 3.787 local terms energy: -139.392548 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -22.924 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -35.200 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -512.177813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.177813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.484303 (E_RNA) where: Base-Base interactions energy: -387.603 where: short stacking energy: -146.231 Base-Backbone interact. energy: 1.881 local terms energy: -130.634088 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -21.840 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -41.050 Dist. restrs. and SS energy: 3.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -439.411104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.411104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.166640 (E_RNA) where: Base-Base interactions energy: -337.856 where: short stacking energy: -124.018 Base-Backbone interact. energy: -0.963 local terms energy: -112.347250 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -16.506 flat angles C4'-P-C4' energy: -22.243 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -36.548 Dist. restrs. and SS energy: 11.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -447.209792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.209792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.584923 (E_RNA) where: Base-Base interactions energy: -340.834 where: short stacking energy: -124.414 Base-Backbone interact. energy: -0.809 local terms energy: -110.942229 where: bonds (distance) C4'-P energy: -12.569 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -20.299 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -36.157 Dist. restrs. and SS energy: 5.375 (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: 1 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -378.747683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.747683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.771596 (E_RNA) where: Base-Base interactions energy: -267.767 where: short stacking energy: -119.165 Base-Backbone interact. energy: -0.344 local terms energy: -122.660660 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -31.334 Dist. restrs. and SS energy: 12.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -606.487398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.487398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.580964 (E_RNA) where: Base-Base interactions energy: -440.109 where: short stacking energy: -164.269 Base-Backbone interact. energy: -0.042 local terms energy: -166.430425 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -34.439 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -52.578 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -589.671084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.671084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.923280 (E_RNA) where: Base-Base interactions energy: -436.704 where: short stacking energy: -165.598 Base-Backbone interact. energy: -0.125 local terms energy: -153.094492 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -47.946 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: 3 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -575.527243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.527243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.077304 (E_RNA) where: Base-Base interactions energy: -422.681 where: short stacking energy: -162.833 Base-Backbone interact. energy: -0.010 local terms energy: -153.386416 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -44.890 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: 10 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -548.188193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.188193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.544476 (E_RNA) where: Base-Base interactions energy: -407.883 where: short stacking energy: -150.270 Base-Backbone interact. energy: 0.274 local terms energy: -140.935898 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -39.919 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -495.584864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.584864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.988787 (E_RNA) where: Base-Base interactions energy: -368.595 where: short stacking energy: -129.725 Base-Backbone interact. energy: -0.048 local terms energy: -130.346379 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -34.806 Dist. restrs. and SS energy: 3.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -531.787702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.787702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.360187 (E_RNA) where: Base-Base interactions energy: -380.021 where: short stacking energy: -136.831 Base-Backbone interact. energy: -0.397 local terms energy: -151.941548 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -42.492 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: 7, replica: 2 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -507.282855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.282855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.873249 (E_RNA) where: Base-Base interactions energy: -365.033 where: short stacking energy: -135.227 Base-Backbone interact. energy: -0.358 local terms energy: -143.482456 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -37.119 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -447.844999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.844999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.968698 (E_RNA) where: Base-Base interactions energy: -330.995 where: short stacking energy: -118.638 Base-Backbone interact. energy: -1.235 local terms energy: -120.738767 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -31.629 Dist. restrs. and SS energy: 5.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -447.158022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.158022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.705939 (E_RNA) where: Base-Base interactions energy: -334.340 where: short stacking energy: -121.453 Base-Backbone interact. energy: 0.225 local terms energy: -119.590372 where: bonds (distance) C4'-P energy: -29.425 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -16.560 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -34.012 Dist. restrs. and SS energy: 6.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -387.874180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.874180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.361429 (E_RNA) where: Base-Base interactions energy: -285.483 where: short stacking energy: -104.706 Base-Backbone interact. energy: -0.542 local terms energy: -109.336314 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -20.775 Dist. restrs. and SS energy: 7.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -601.254210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.254210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.573187 (E_RNA) where: Base-Base interactions energy: -440.375 where: short stacking energy: -167.292 Base-Backbone interact. energy: -0.001 local terms energy: -161.197081 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -32.965 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -50.832 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: 2, replica: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -596.327771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.327771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.529115 (E_RNA) where: Base-Base interactions energy: -436.663 where: short stacking energy: -167.321 Base-Backbone interact. energy: -0.051 local terms energy: -159.814580 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -50.986 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: 3, replica: 10 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -562.797540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.797540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.116141 (E_RNA) where: Base-Base interactions energy: -411.836 where: short stacking energy: -150.911 Base-Backbone interact. energy: 3.777 local terms energy: -155.056441 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -32.829 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -40.356 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: 4, replica: 3 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -573.865325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.865325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.074932 (E_RNA) where: Base-Base interactions energy: -429.090 where: short stacking energy: -166.177 Base-Backbone interact. energy: -0.015 local terms energy: -144.969679 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -49.064 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: 9 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -542.791924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.791924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.232691 (E_RNA) where: Base-Base interactions energy: -399.108 where: short stacking energy: -143.627 Base-Backbone interact. energy: -1.072 local terms energy: -143.052705 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -43.208 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: 6, replica: 8 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -496.636498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.636498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.930351 (E_RNA) where: Base-Base interactions energy: -366.581 where: short stacking energy: -134.926 Base-Backbone interact. energy: 1.018 local terms energy: -133.367680 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -18.109 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -37.922 Dist. restrs. and SS energy: 2.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -504.327119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.327119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.296789 (E_RNA) where: Base-Base interactions energy: -362.410 where: short stacking energy: -132.464 Base-Backbone interact. energy: -0.266 local terms energy: -144.620575 where: bonds (distance) C4'-P energy: -31.042 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -38.717 Dist. restrs. and SS energy: 2.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -423.426538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.426538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.206571 (E_RNA) where: Base-Base interactions energy: -325.540 where: short stacking energy: -120.469 Base-Backbone interact. energy: -0.968 local terms energy: -111.609548 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -21.372 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -31.013 Dist. restrs. and SS energy: 13.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -461.893602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.893602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.259605 (E_RNA) where: Base-Base interactions energy: -343.245 where: short stacking energy: -129.071 Base-Backbone interact. energy: -1.755 local terms energy: -122.259687 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -37.236 Dist. restrs. and SS energy: 5.366 (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: 1 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -389.093521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.093521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.852496 (E_RNA) where: Base-Base interactions energy: -284.805 where: short stacking energy: -98.414 Base-Backbone interact. energy: -0.523 local terms energy: -108.524474 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -20.622 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -28.165 Dist. restrs. and SS energy: 4.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -606.592671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.592671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.605652 (E_RNA) where: Base-Base interactions energy: -434.700 where: short stacking energy: -162.723 Base-Backbone interact. energy: -0.002 local terms energy: -171.903794 where: bonds (distance) C4'-P energy: -31.093 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -591.039484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.039484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.235515 (E_RNA) where: Base-Base interactions energy: -432.051 where: short stacking energy: -166.536 Base-Backbone interact. energy: -0.008 local terms energy: -159.176806 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -48.810 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: 45 Temperature: 1.000000 Total energy: -558.470613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.470613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.889282 (E_RNA) where: Base-Base interactions energy: -414.933 where: short stacking energy: -157.096 Base-Backbone interact. energy: 0.314 local terms energy: -144.270917 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -39.392 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -573.595834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.595834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.915037 (E_RNA) where: Base-Base interactions energy: -428.738 where: short stacking energy: -163.522 Base-Backbone interact. energy: -0.082 local terms energy: -145.095595 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -49.635 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: 5, replica: 9 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -515.405120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.405120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.182193 (E_RNA) where: Base-Base interactions energy: -376.006 where: short stacking energy: -137.816 Base-Backbone interact. energy: 0.147 local terms energy: -143.323030 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -43.135 Dist. restrs. and SS energy: 3.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -513.234837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.234837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.749239 (E_RNA) where: Base-Base interactions energy: -373.559 where: short stacking energy: -136.748 Base-Backbone interact. energy: 1.983 local terms energy: -143.172668 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -39.235 Dist. restrs. and SS energy: 1.514 (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: 45 Temperature: 1.200000 Total energy: -489.709154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.709154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.710957 (E_RNA) where: Base-Base interactions energy: -349.830 where: short stacking energy: -127.384 Base-Backbone interact. energy: -0.040 local terms energy: -142.841425 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -38.166 Dist. restrs. and SS energy: 3.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -485.176642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.176642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.957398 (E_RNA) where: Base-Base interactions energy: -364.843 where: short stacking energy: -138.374 Base-Backbone interact. energy: -0.189 local terms energy: -123.926250 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -12.997 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -40.634 Dist. restrs. and SS energy: 3.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -419.518840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.518840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.109227 (E_RNA) where: Base-Base interactions energy: -312.325 where: short stacking energy: -117.121 Base-Backbone interact. energy: -2.744 local terms energy: -114.040791 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -32.166 Dist. restrs. and SS energy: 9.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -356.383510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.383510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.973452 (E_RNA) where: Base-Base interactions energy: -267.441 where: short stacking energy: -87.536 Base-Backbone interact. energy: -0.428 local terms energy: -103.104207 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -18.267 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: -25.643 Dist. restrs. and SS energy: 14.590 (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: 6 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -598.977260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.977260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.150068 (E_RNA) where: Base-Base interactions energy: -440.311 where: short stacking energy: -170.298 Base-Backbone interact. energy: -0.001 local terms energy: -158.838677 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -51.586 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: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -598.070837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.070837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.446385 (E_RNA) where: Base-Base interactions energy: -438.673 where: short stacking energy: -174.888 Base-Backbone interact. energy: -0.262 local terms energy: -159.511401 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -46.984 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: 3 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -574.663638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.663638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.879036 (E_RNA) where: Base-Base interactions energy: -424.729 where: short stacking energy: -165.330 Base-Backbone interact. energy: -0.003 local terms energy: -150.146870 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -47.859 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: 10 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -560.482057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.482057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.426462 (E_RNA) where: Base-Base interactions energy: -400.451 where: short stacking energy: -152.621 Base-Backbone interact. energy: -1.617 local terms energy: -159.357974 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -42.162 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -512.406880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.406880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.093510 (E_RNA) where: Base-Base interactions energy: -378.157 where: short stacking energy: -136.805 Base-Backbone interact. energy: -0.283 local terms energy: -137.653054 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -36.773 Dist. restrs. and SS energy: 3.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -517.962435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.962435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.536575 (E_RNA) where: Base-Base interactions energy: -390.501 where: short stacking energy: -144.690 Base-Backbone interact. energy: -0.497 local terms energy: -131.538908 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -41.039 Dist. restrs. and SS energy: 4.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -503.973402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.973402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.181283 (E_RNA) where: Base-Base interactions energy: -375.656 where: short stacking energy: -141.764 Base-Backbone interact. energy: 0.543 local terms energy: -132.068072 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -17.109 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -37.335 Dist. restrs. and SS energy: 3.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -488.928179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.928179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.617303 (E_RNA) where: Base-Base interactions energy: -363.980 where: short stacking energy: -138.448 Base-Backbone interact. energy: -0.463 local terms energy: -125.174511 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -15.929 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -37.664 Dist. restrs. and SS energy: 0.689 (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: 7 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -395.195190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.195190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.355175 (E_RNA) where: Base-Base interactions energy: -286.972 where: short stacking energy: -101.936 Base-Backbone interact. energy: -1.109 local terms energy: -122.273901 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -28.994 Dist. restrs. and SS energy: 15.160 (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: 1 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -349.966289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.966289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.087363 (E_RNA) where: Base-Base interactions energy: -260.138 where: short stacking energy: -97.536 Base-Backbone interact. energy: 0.591 local terms energy: -104.540271 where: bonds (distance) C4'-P energy: -13.944 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: -22.091 Dist. restrs. and SS energy: 14.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -607.966039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.966039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.190209 (E_RNA) where: Base-Base interactions energy: -443.032 where: short stacking energy: -169.226 Base-Backbone interact. energy: -0.041 local terms energy: -165.116422 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -51.776 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -597.868157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.868157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.188418 (E_RNA) where: Base-Base interactions energy: -432.461 where: short stacking energy: -165.836 Base-Backbone interact. energy: -0.636 local terms energy: -165.090678 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -32.181 flat angles C4'-P-C4' energy: -36.084 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -575.063700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.063700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.237745 (E_RNA) where: Base-Base interactions energy: -417.488 where: short stacking energy: -162.328 Base-Backbone interact. energy: -0.861 local terms energy: -156.889010 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -49.663 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: 4, replica: 2 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -528.170336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.170336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.205110 (E_RNA) where: Base-Base interactions energy: -382.644 where: short stacking energy: -137.625 Base-Backbone interact. energy: -0.507 local terms energy: -148.053571 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -35.104 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -37.298 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: 10 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -541.761545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.761545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.703108 (E_RNA) where: Base-Base interactions energy: -412.037 where: short stacking energy: -153.985 Base-Backbone interact. energy: 5.673 local terms energy: -136.339153 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -41.208 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: 6, replica: 9 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -544.122200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.122200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.563198 (E_RNA) where: Base-Base interactions energy: -392.833 where: short stacking energy: -147.277 Base-Backbone interact. energy: -0.445 local terms energy: -151.285518 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -45.333 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -453.214161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.214161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.407698 (E_RNA) where: Base-Base interactions energy: -339.503 where: short stacking energy: -134.565 Base-Backbone interact. energy: -0.230 local terms energy: -119.674901 where: bonds (distance) C4'-P energy: -9.065 bonds (distance) P-C4' energy: -30.575 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -36.670 Dist. restrs. and SS energy: 6.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -488.169827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.169827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.699435 (E_RNA) where: Base-Base interactions energy: -351.271 where: short stacking energy: -131.268 Base-Backbone interact. energy: -0.876 local terms energy: -141.552072 where: bonds (distance) C4'-P energy: -29.661 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -40.915 Dist. restrs. and SS energy: 5.530 (S_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: 47 Temperature: 1.300000 Total energy: -408.147863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.147863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.096143 (E_RNA) where: Base-Base interactions energy: -295.823 where: short stacking energy: -109.999 Base-Backbone interact. energy: 0.188 local terms energy: -118.311185 where: bonds (distance) C4'-P energy: -15.107 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -32.707 Dist. restrs. and SS energy: 4.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -374.479775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.479775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.644287 (E_RNA) where: Base-Base interactions energy: -272.526 where: short stacking energy: -102.867 Base-Backbone interact. energy: 2.955 local terms energy: -115.073960 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -21.503 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -29.720 Dist. restrs. and SS energy: 10.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -606.074888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.074888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.190738 (E_RNA) where: Base-Base interactions energy: -433.627 where: short stacking energy: -165.095 Base-Backbone interact. energy: -0.042 local terms energy: -172.522400 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -33.253 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -27.461 tors. eta vs tors. theta energy: -52.045 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: 5 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -603.878165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.878165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.057528 (E_RNA) where: Base-Base interactions energy: -441.297 where: short stacking energy: -170.215 Base-Backbone interact. energy: -0.001 local terms energy: -162.759872 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -27.612 tors. eta vs tors. theta energy: -50.518 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: 3 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -579.760575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.760575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.007850 (E_RNA) where: Base-Base interactions energy: -428.078 where: short stacking energy: -171.114 Base-Backbone interact. energy: -0.001 local terms energy: -151.927997 where: bonds (distance) C4'-P energy: -32.118 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -45.647 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: 48 Temperature: 1.050000 Total energy: -524.227953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.227953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.059808 (E_RNA) where: Base-Base interactions energy: -382.505 where: short stacking energy: -130.727 Base-Backbone interact. energy: 2.485 local terms energy: -145.039692 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -36.449 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: 5, replica: 9 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -551.141206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.141206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.608371 (E_RNA) where: Base-Base interactions energy: -407.373 where: short stacking energy: -146.600 Base-Backbone interact. energy: 0.147 local terms energy: -144.382291 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -42.632 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: 6, replica: 10 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -526.121178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.121178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.067849 (E_RNA) where: Base-Base interactions energy: -398.120 where: short stacking energy: -151.569 Base-Backbone interact. energy: 1.266 local terms energy: -130.213437 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -16.210 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -40.133 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: 7, replica: 8 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -494.951697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.951697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.677019 (E_RNA) where: Base-Base interactions energy: -356.224 where: short stacking energy: -133.580 Base-Backbone interact. energy: -0.368 local terms energy: -143.085229 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -39.404 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: 8, replica: 4 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -454.653754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.653754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.402265 (E_RNA) where: Base-Base interactions energy: -347.851 where: short stacking energy: -122.193 Base-Backbone interact. energy: -1.044 local terms energy: -110.507563 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -15.900 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -34.680 Dist. restrs. and SS energy: 4.749 (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: 7 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -394.971207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.971207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.246715 (E_RNA) where: Base-Base interactions energy: -309.648 where: short stacking energy: -109.774 Base-Backbone interact. energy: -0.555 local terms energy: -91.043210 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -14.511 flat angles C4'-P-C4' energy: -18.647 flat angles P-C4'-P energy: -3.081 tors. eta vs tors. theta energy: -32.510 Dist. restrs. and SS energy: 6.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -393.263510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.263510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.249842 (E_RNA) where: Base-Base interactions energy: -291.478 where: short stacking energy: -96.497 Base-Backbone interact. energy: -0.859 local terms energy: -110.913010 where: bonds (distance) C4'-P energy: -11.253 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -27.516 Dist. restrs. and SS energy: 9.986 (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: 6 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -603.315608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.315608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.399040 (E_RNA) where: Base-Base interactions energy: -438.580 where: short stacking energy: -169.113 Base-Backbone interact. energy: -0.001 local terms energy: -164.817860 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -601.588079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.588079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.145925 (E_RNA) where: Base-Base interactions energy: -442.371 where: short stacking energy: -168.957 Base-Backbone interact. energy: -0.221 local terms energy: -159.553369 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -52.356 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: 3 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -578.764391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.764391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.302752 (E_RNA) where: Base-Base interactions energy: -430.763 where: short stacking energy: -163.776 Base-Backbone interact. energy: -0.025 local terms energy: -148.514337 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -46.136 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: 4, replica: 9 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -569.457921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.457921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.486883 (E_RNA) where: Base-Base interactions energy: -423.268 where: short stacking energy: -159.597 Base-Backbone interact. energy: -0.359 local terms energy: -145.860215 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -43.688 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -526.797492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.797492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.396867 (E_RNA) where: Base-Base interactions energy: -389.392 where: short stacking energy: -141.272 Base-Backbone interact. energy: -0.447 local terms energy: -137.558230 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -36.397 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -531.694566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.694566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.276399 (E_RNA) where: Base-Base interactions energy: -400.566 where: short stacking energy: -144.750 Base-Backbone interact. energy: 0.054 local terms energy: -131.764087 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -38.121 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -485.062529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.062529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.317892 (E_RNA) where: Base-Base interactions energy: -353.200 where: short stacking energy: -138.686 Base-Backbone interact. energy: -0.306 local terms energy: -135.812398 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -41.596 Dist. restrs. and SS energy: 4.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -464.522271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.522271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.403321 (E_RNA) where: Base-Base interactions energy: -349.157 where: short stacking energy: -123.968 Base-Backbone interact. energy: -0.733 local terms energy: -115.513274 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -17.259 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -36.644 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: 9, replica: 7 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -404.947831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.947831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.916163 (E_RNA) where: Base-Base interactions energy: -290.022 where: short stacking energy: -116.856 Base-Backbone interact. energy: -1.104 local terms energy: -123.790314 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -30.652 Dist. restrs. and SS energy: 9.968 (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: 49 Temperature: 1.350000 Total energy: -384.722264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.722264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.170626 (E_RNA) where: Base-Base interactions energy: -286.649 where: short stacking energy: -113.455 Base-Backbone interact. energy: 0.954 local terms energy: -108.476100 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -21.662 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -26.372 Dist. restrs. and SS energy: 9.448 (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: 5 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -604.811020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.811020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.951824 (E_RNA) where: Base-Base interactions energy: -443.869 where: short stacking energy: -170.679 Base-Backbone interact. energy: -0.239 local terms energy: -160.843878 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -51.753 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: 6 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -597.014331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.014331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.382567 (E_RNA) where: Base-Base interactions energy: -439.729 where: short stacking energy: -166.804 Base-Backbone interact. energy: -0.003 local terms energy: -157.650623 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -575.033631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.033631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.309254 (E_RNA) where: Base-Base interactions energy: -417.283 where: short stacking energy: -161.689 Base-Backbone interact. energy: -0.340 local terms energy: -157.685738 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -46.440 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -567.399172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.399172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.788134 (E_RNA) where: Base-Base interactions energy: -422.197 where: short stacking energy: -159.539 Base-Backbone interact. energy: -0.205 local terms energy: -145.385872 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -44.703 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: 2 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -514.407820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.407820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.263497 (E_RNA) where: Base-Base interactions energy: -370.690 where: short stacking energy: -139.107 Base-Backbone interact. energy: -0.043 local terms energy: -144.530139 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -32.178 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -41.431 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: 6, replica: 10 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -522.543847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.543847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.575466 (E_RNA) where: Base-Base interactions energy: -388.645 where: short stacking energy: -143.390 Base-Backbone interact. energy: -0.629 local terms energy: -135.828829 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -41.745 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.527 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -494.320084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.320084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.123674 (E_RNA) where: Base-Base interactions energy: -357.962 where: short stacking energy: -127.233 Base-Backbone interact. energy: -0.297 local terms energy: -137.864461 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -39.460 Dist. restrs. and SS energy: 1.804 (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: 4 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -474.834833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.834833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.553467 (E_RNA) where: Base-Base interactions energy: -331.797 where: short stacking energy: -128.998 Base-Backbone interact. energy: -1.174 local terms energy: -148.582343 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -41.777 Dist. restrs. and SS energy: 6.719 (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: 7 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -423.302238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.302238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.344454 (E_RNA) where: Base-Base interactions energy: -312.652 where: short stacking energy: -121.810 Base-Backbone interact. energy: 1.639 local terms energy: -120.331857 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -8.513 tors. eta vs tors. theta energy: -34.174 Dist. restrs. and SS energy: 8.042 (S_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: 50 Temperature: 1.350000 Total energy: -357.734734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.734734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.814376 (E_RNA) where: Base-Base interactions energy: -256.965 where: short stacking energy: -92.935 Base-Backbone interact. energy: 1.623 local terms energy: -118.472362 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -23.266 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -24.404 Dist. restrs. and SS energy: 16.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -604.184714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.184714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.458120 (E_RNA) where: Base-Base interactions energy: -439.356 where: short stacking energy: -167.088 Base-Backbone interact. energy: -0.123 local terms energy: -164.979819 where: bonds (distance) C4'-P energy: -31.551 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -595.438930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.438930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.863613 (E_RNA) where: Base-Base interactions energy: -438.102 where: short stacking energy: -170.625 Base-Backbone interact. energy: -0.003 local terms energy: -157.758532 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -50.649 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: 3 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -585.665193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.665193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.119183 (E_RNA) where: Base-Base interactions energy: -431.822 where: short stacking energy: -164.968 Base-Backbone interact. energy: -0.006 local terms energy: -154.291382 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -32.124 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -45.539 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: 9 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -571.283662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.283662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.390838 (E_RNA) where: Base-Base interactions energy: -416.594 where: short stacking energy: -152.665 Base-Backbone interact. energy: -0.406 local terms energy: -154.391028 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -45.158 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -529.413771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.413771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.433172 (E_RNA) where: Base-Base interactions energy: -392.200 where: short stacking energy: -138.065 Base-Backbone interact. energy: 3.116 local terms energy: -144.220997 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -36.543 Dist. restrs. and SS energy: 3.019 (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: 10 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -535.195167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.195167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.156923 (E_RNA) where: Base-Base interactions energy: -389.504 where: short stacking energy: -145.787 Base-Backbone interact. energy: -0.370 local terms energy: -146.282604 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -39.927 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -499.040387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.040387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.700283 (E_RNA) where: Base-Base interactions energy: -368.375 where: short stacking energy: -137.720 Base-Backbone interact. energy: -0.029 local terms energy: -133.296044 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -37.430 Dist. restrs. and SS energy: 2.660 (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: 4 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -472.737233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.737233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.153538 (E_RNA) where: Base-Base interactions energy: -349.741 where: short stacking energy: -132.805 Base-Backbone interact. energy: -0.331 local terms energy: -126.081258 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -24.106 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -37.190 Dist. restrs. and SS energy: 3.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -431.289916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.289916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.103584 (E_RNA) where: Base-Base interactions energy: -317.766 where: short stacking energy: -119.666 Base-Backbone interact. energy: -1.359 local terms energy: -122.655764 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -34.782 Dist. restrs. and SS energy: 9.814 (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: 51 Temperature: 1.350000 Total energy: -344.477904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.477904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.274526 (E_RNA) where: Base-Base interactions energy: -254.515 where: short stacking energy: -89.392 Base-Backbone interact. energy: -0.544 local terms energy: -107.215082 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -22.720 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -25.624 Dist. restrs. and SS energy: 17.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -608.640594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.640594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.806028 (E_RNA) where: Base-Base interactions energy: -439.937 where: short stacking energy: -170.558 Base-Backbone interact. energy: -0.001 local terms energy: -168.868109 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -596.946156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.946156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.320000 (E_RNA) where: Base-Base interactions energy: -436.674 where: short stacking energy: -171.242 Base-Backbone interact. energy: -0.001 local terms energy: -160.645219 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -48.642 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: 3 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -587.683954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.683954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.884624 (E_RNA) where: Base-Base interactions energy: -427.275 where: short stacking energy: -163.209 Base-Backbone interact. energy: -0.001 local terms energy: -160.753725 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -47.362 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -562.780386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.780386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.961123 (E_RNA) where: Base-Base interactions energy: -414.634 where: short stacking energy: -152.550 Base-Backbone interact. energy: -0.413 local terms energy: -147.914839 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -44.189 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: 10 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -537.526388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.526388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.111902 (E_RNA) where: Base-Base interactions energy: -405.659 where: short stacking energy: -149.712 Base-Backbone interact. energy: -0.563 local terms energy: -131.890047 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -37.590 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -514.077831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.077831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.391852 (E_RNA) where: Base-Base interactions energy: -374.350 where: short stacking energy: -136.124 Base-Backbone interact. energy: -1.317 local terms energy: -140.724934 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -37.708 Dist. restrs. and SS energy: 2.314 (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: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -482.472584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.472584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.020572 (E_RNA) where: Base-Base interactions energy: -364.260 where: short stacking energy: -142.142 Base-Backbone interact. energy: 1.042 local terms energy: -122.802242 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -35.770 Dist. restrs. and SS energy: 3.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -480.634618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.634618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.140244 (E_RNA) where: Base-Base interactions energy: -355.980 where: short stacking energy: -131.282 Base-Backbone interact. energy: -0.599 local terms energy: -132.561167 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -35.873 Dist. restrs. and SS energy: 8.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -428.608679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.608679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.592184 (E_RNA) where: Base-Base interactions energy: -310.365 where: short stacking energy: -123.707 Base-Backbone interact. energy: -0.787 local terms energy: -130.439875 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -31.744 Dist. restrs. and SS energy: 12.984 (S_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: 52 Temperature: 1.350000 Total energy: -371.021487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.021487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.510406 (E_RNA) where: Base-Base interactions energy: -262.861 where: short stacking energy: -78.582 Base-Backbone interact. energy: 0.609 local terms energy: -118.258529 where: bonds (distance) C4'-P energy: -17.102 bonds (distance) P-C4' energy: -32.504 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -21.218 Dist. restrs. and SS energy: 9.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -608.150156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.150156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.161668 (E_RNA) where: Base-Base interactions energy: -446.181 where: short stacking energy: -174.063 Base-Backbone interact. energy: -0.042 local terms energy: -161.939337 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -50.738 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: 3 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -595.211174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.211174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.527885 (E_RNA) where: Base-Base interactions energy: -445.733 where: short stacking energy: -170.529 Base-Backbone interact. energy: -0.284 local terms energy: -149.510881 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -46.648 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: 6 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -595.186394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.186394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.560855 (E_RNA) where: Base-Base interactions energy: -433.303 where: short stacking energy: -169.676 Base-Backbone interact. energy: -0.022 local terms energy: -162.236017 where: bonds (distance) C4'-P energy: -29.362 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -50.853 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: 10 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -544.942747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.942747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.639011 (E_RNA) where: Base-Base interactions energy: -391.421 where: short stacking energy: -146.883 Base-Backbone interact. energy: -0.935 local terms energy: -154.015173 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -41.369 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -560.821508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.821508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.168443 (E_RNA) where: Base-Base interactions energy: -411.315 where: short stacking energy: -162.534 Base-Backbone interact. energy: -0.494 local terms energy: -149.808350 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -45.868 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -503.680539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.680539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.986900 (E_RNA) where: Base-Base interactions energy: -372.594 where: short stacking energy: -136.336 Base-Backbone interact. energy: 0.694 local terms energy: -135.086954 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -39.526 Dist. restrs. and SS energy: 3.306 (S_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: 53 Temperature: 1.200000 Total energy: -492.809772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.809772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.177407 (E_RNA) where: Base-Base interactions energy: -367.138 where: short stacking energy: -133.196 Base-Backbone interact. energy: -0.235 local terms energy: -128.804129 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -34.919 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: 8, replica: 4 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -478.109128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.109128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.292750 (E_RNA) where: Base-Base interactions energy: -346.016 where: short stacking energy: -124.558 Base-Backbone interact. energy: -0.959 local terms energy: -137.317928 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -39.027 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: 9, replica: 7 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -432.809830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.809830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.003374 (E_RNA) where: Base-Base interactions energy: -325.314 where: short stacking energy: -117.788 Base-Backbone interact. energy: -0.388 local terms energy: -113.301407 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -21.719 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -28.542 Dist. restrs. and SS energy: 6.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -365.987049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.987049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.065771 (E_RNA) where: Base-Base interactions energy: -277.827 where: short stacking energy: -107.983 Base-Backbone interact. energy: -0.777 local terms energy: -104.461410 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -15.673 flat angles P-C4'-P energy: -10.138 tors. eta vs tors. theta energy: -25.421 Dist. restrs. and SS energy: 17.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -608.453846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.453846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.888117 (E_RNA) where: Base-Base interactions energy: -444.883 where: short stacking energy: -174.041 Base-Backbone interact. energy: -0.046 local terms energy: -163.958993 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -51.673 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: 2, replica: 3 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -592.086931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.086931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.368859 (E_RNA) where: Base-Base interactions energy: -437.130 where: short stacking energy: -169.795 Base-Backbone interact. energy: -0.004 local terms energy: -155.234768 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -46.762 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: 6 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -589.308615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.308615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.664500 (E_RNA) where: Base-Base interactions energy: -430.046 where: short stacking energy: -162.770 Base-Backbone interact. energy: -0.005 local terms energy: -159.613266 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -49.151 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: 10 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -534.744948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.744948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.516006 (E_RNA) where: Base-Base interactions energy: -392.418 where: short stacking energy: -143.503 Base-Backbone interact. energy: -1.134 local terms energy: -142.006927 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -41.308 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -511.268791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.268791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.224477 (E_RNA) where: Base-Base interactions energy: -382.249 where: short stacking energy: -142.273 Base-Backbone interact. energy: -0.487 local terms energy: -129.487521 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -37.839 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -556.835781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.835781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.942205 (E_RNA) where: Base-Base interactions energy: -420.325 where: short stacking energy: -157.289 Base-Backbone interact. energy: -0.366 local terms energy: -136.692245 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -44.841 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -484.456437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.456437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.958709 (E_RNA) where: Base-Base interactions energy: -356.023 where: short stacking energy: -132.831 Base-Backbone interact. energy: -1.641 local terms energy: -131.294820 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -37.937 Dist. restrs. and SS energy: 4.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -482.475487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.475487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.223962 (E_RNA) where: Base-Base interactions energy: -351.167 where: short stacking energy: -123.330 Base-Backbone interact. energy: 0.183 local terms energy: -132.872737 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -36.955 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -448.635028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.635028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.869441 (E_RNA) where: Base-Base interactions energy: -328.183 where: short stacking energy: -112.087 Base-Backbone interact. energy: -0.664 local terms energy: -124.022566 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -33.329 Dist. restrs. and SS energy: 4.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -353.385677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.385677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.143036 (E_RNA) where: Base-Base interactions energy: -260.376 where: short stacking energy: -111.505 Base-Backbone interact. energy: 1.648 local terms energy: -113.415652 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -17.922 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -27.129 Dist. restrs. and SS energy: 18.757 (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: 5 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -598.851195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.851195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.973881 (E_RNA) where: Base-Base interactions energy: -436.541 where: short stacking energy: -166.199 Base-Backbone interact. energy: -0.001 local terms energy: -162.431684 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -50.601 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: 6 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -606.667321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.667321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.190870 (E_RNA) where: Base-Base interactions energy: -437.838 where: short stacking energy: -173.110 Base-Backbone interact. energy: -0.004 local terms energy: -169.349804 where: bonds (distance) C4'-P energy: -31.481 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 0.524 (S_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: -588.304075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.304075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.700672 (E_RNA) where: Base-Base interactions energy: -436.821 where: short stacking energy: -166.908 Base-Backbone interact. energy: -0.000 local terms energy: -151.879210 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -50.153 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -551.824047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.824047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.492953 (E_RNA) where: Base-Base interactions energy: -405.003 where: short stacking energy: -147.131 Base-Backbone interact. energy: 0.703 local terms energy: -148.974846 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -42.108 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -506.382349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.382349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.808653 (E_RNA) where: Base-Base interactions energy: -374.277 where: short stacking energy: -145.535 Base-Backbone interact. energy: -0.956 local terms energy: -132.575017 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -39.309 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -558.203017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.203017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.361917 (E_RNA) where: Base-Base interactions energy: -416.103 where: short stacking energy: -156.586 Base-Backbone interact. energy: -0.233 local terms energy: -142.224460 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -45.069 Dist. restrs. and SS energy: 0.159 (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: 4 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -480.921843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.921843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.191458 (E_RNA) where: Base-Base interactions energy: -355.941 where: short stacking energy: -140.056 Base-Backbone interact. energy: -1.213 local terms energy: -132.036943 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -38.673 Dist. restrs. and SS energy: 8.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -491.340252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.340252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.635919 (E_RNA) where: Base-Base interactions energy: -371.474 where: short stacking energy: -135.118 Base-Backbone interact. energy: -2.320 local terms energy: -121.053378 where: bonds (distance) C4'-P energy: -13.252 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -32.136 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.212 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -471.913712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.913712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.954695 (E_RNA) where: Base-Base interactions energy: -346.300 where: short stacking energy: -133.947 Base-Backbone interact. energy: 0.035 local terms energy: -130.690011 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -38.289 Dist. restrs. and SS energy: 5.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -323.821299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.821299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.333011 (E_RNA) where: Base-Base interactions energy: -250.681 where: short stacking energy: -92.507 Base-Backbone interact. energy: 4.739 local terms energy: -92.391580 where: bonds (distance) C4'-P energy: -12.303 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -22.290 flat angles P-C4'-P energy: -10.460 tors. eta vs tors. theta energy: -22.394 Dist. restrs. and SS energy: 14.512 (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: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -605.874112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.874112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.157984 (E_RNA) where: Base-Base interactions energy: -443.342 where: short stacking energy: -171.034 Base-Backbone interact. energy: -0.577 local terms energy: -162.238118 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -52.076 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: 6 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -593.178019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.178019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.414860 (E_RNA) where: Base-Base interactions energy: -437.379 where: short stacking energy: -168.961 Base-Backbone interact. energy: -0.003 local terms energy: -156.032675 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -585.979594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.979594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.331066 (E_RNA) where: Base-Base interactions energy: -432.336 where: short stacking energy: -165.378 Base-Backbone interact. energy: -0.002 local terms energy: -153.993106 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -49.836 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: 10 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -553.171089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.171089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.558081 (E_RNA) where: Base-Base interactions energy: -408.935 where: short stacking energy: -150.471 Base-Backbone interact. energy: 0.470 local terms energy: -145.093237 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -41.610 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: 9 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -568.895588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.895588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.185606 (E_RNA) where: Base-Base interactions energy: -428.748 where: short stacking energy: -160.099 Base-Backbone interact. energy: -0.245 local terms energy: -140.192454 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -11.024 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -47.010 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: 8 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -513.787929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.787929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.908135 (E_RNA) where: Base-Base interactions energy: -387.982 where: short stacking energy: -143.169 Base-Backbone interact. energy: 3.594 local terms energy: -130.519792 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -38.075 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: 7, replica: 2 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -480.706540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.706540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.489589 (E_RNA) where: Base-Base interactions energy: -358.798 where: short stacking energy: -136.894 Base-Backbone interact. energy: -1.401 local terms energy: -123.290618 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -37.507 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: 8, replica: 4 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -458.115287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.115287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.239458 (E_RNA) where: Base-Base interactions energy: -334.355 where: short stacking energy: -128.737 Base-Backbone interact. energy: -0.608 local terms energy: -133.276407 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -36.800 Dist. restrs. and SS energy: 10.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -486.731893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.731893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.922652 (E_RNA) where: Base-Base interactions energy: -355.346 where: short stacking energy: -134.414 Base-Backbone interact. energy: 0.230 local terms energy: -135.806026 where: bonds (distance) C4'-P energy: -14.160 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -40.826 Dist. restrs. and SS energy: 4.191 (S_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: 56 Temperature: 1.350000 Total energy: -434.934160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.934160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.745791 (E_RNA) where: Base-Base interactions energy: -314.370 where: short stacking energy: -113.999 Base-Backbone interact. energy: -0.767 local terms energy: -122.609016 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -34.669 Dist. restrs. and SS energy: 2.812 (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: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -604.469140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.469140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.521176 (E_RNA) where: Base-Base interactions energy: -439.462 where: short stacking energy: -167.914 Base-Backbone interact. energy: -0.001 local terms energy: -165.057720 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -32.213 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -601.573569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.573569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.833587 (E_RNA) where: Base-Base interactions energy: -435.979 where: short stacking energy: -167.087 Base-Backbone interact. energy: -0.002 local terms energy: -165.852563 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -51.197 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -585.006445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.006445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.494583 (E_RNA) where: Base-Base interactions energy: -430.439 where: short stacking energy: -165.717 Base-Backbone interact. energy: -0.000 local terms energy: -155.055545 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -34.760 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -49.212 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: 4, replica: 9 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -569.196719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.196719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.411721 (E_RNA) where: Base-Base interactions energy: -425.073 where: short stacking energy: -158.728 Base-Backbone interact. energy: -0.513 local terms energy: -143.825319 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -43.962 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: 5, replica: 10 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -544.320552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.320552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.740177 (E_RNA) where: Base-Base interactions energy: -406.286 where: short stacking energy: -155.391 Base-Backbone interact. energy: -0.672 local terms energy: -137.781669 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -41.799 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: 6, replica: 2 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -503.953018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.953018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.915438 (E_RNA) where: Base-Base interactions energy: -371.582 where: short stacking energy: -142.523 Base-Backbone interact. energy: 1.818 local terms energy: -135.329755 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -36.592 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -499.561995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.561995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.586351 (E_RNA) where: Base-Base interactions energy: -365.521 where: short stacking energy: -135.127 Base-Backbone interact. energy: -0.018 local terms energy: -136.047508 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -34.506 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: 7 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -505.010385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.010385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.764096 (E_RNA) where: Base-Base interactions energy: -379.664 where: short stacking energy: -136.110 Base-Backbone interact. energy: -0.129 local terms energy: -126.172299 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -20.652 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -39.051 Dist. restrs. and SS energy: 0.754 (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: 4 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -452.663564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.663564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.218494 (E_RNA) where: Base-Base interactions energy: -334.607 where: short stacking energy: -121.575 Base-Backbone interact. energy: -0.879 local terms energy: -122.732968 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -23.563 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -39.033 Dist. restrs. and SS energy: 5.555 (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: 1 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -469.921911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.921911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.269897 (E_RNA) where: Base-Base interactions energy: -356.841 where: short stacking energy: -127.440 Base-Backbone interact. energy: -0.188 local terms energy: -114.240260 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -17.048 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: -37.186 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -604.290987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.290987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.568617 (E_RNA) where: Base-Base interactions energy: -436.790 where: short stacking energy: -168.202 Base-Backbone interact. energy: -0.000 local terms energy: -167.778641 where: bonds (distance) C4'-P energy: -30.577 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -50.670 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: 2, replica: 5 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -596.042541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.042541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.230481 (E_RNA) where: Base-Base interactions energy: -437.316 where: short stacking energy: -169.672 Base-Backbone interact. energy: -0.002 local terms energy: -158.912412 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -51.730 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: 58 Temperature: 1.000000 Total energy: -572.359741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.359741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.817877 (E_RNA) where: Base-Base interactions energy: -418.115 where: short stacking energy: -160.103 Base-Backbone interact. energy: -0.227 local terms energy: -154.475784 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -44.373 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: 4, replica: 6 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -584.966777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.966777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.231790 (E_RNA) where: Base-Base interactions energy: -420.825 where: short stacking energy: -164.494 Base-Backbone interact. energy: -0.002 local terms energy: -164.404866 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -50.143 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: 10 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -547.455006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.455006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.459879 (E_RNA) where: Base-Base interactions energy: -410.308 where: short stacking energy: -151.762 Base-Backbone interact. energy: 1.802 local terms energy: -140.274353 where: bonds (distance) C4'-P energy: -12.280 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -42.624 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -507.468218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.468218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.085646 (E_RNA) where: Base-Base interactions energy: -383.757 where: short stacking energy: -142.117 Base-Backbone interact. energy: 0.709 local terms energy: -127.376636 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -38.028 Dist. restrs. and SS energy: 2.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -500.498473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.498473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.329862 (E_RNA) where: Base-Base interactions energy: -366.377 where: short stacking energy: -135.020 Base-Backbone interact. energy: -0.036 local terms energy: -135.917136 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -33.091 flat angles C4'-P-C4' energy: -20.891 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -37.972 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: 58 Temperature: 1.250000 Total energy: -510.236711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.236711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.269713 (E_RNA) where: Base-Base interactions energy: -382.567 where: short stacking energy: -146.306 Base-Backbone interact. energy: 0.101 local terms energy: -133.201101 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -43.812 Dist. restrs. and SS energy: 3.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.398 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -451.276661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.276661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.605281 (E_RNA) where: Base-Base interactions energy: -336.007 where: short stacking energy: -126.679 Base-Backbone interact. energy: 0.187 local terms energy: -119.785120 where: bonds (distance) C4'-P energy: -8.939 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -36.334 Dist. restrs. and SS energy: 4.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -441.442603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.442603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.811630 (E_RNA) where: Base-Base interactions energy: -312.205 where: short stacking energy: -124.014 Base-Backbone interact. energy: -1.533 local terms energy: -139.073527 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -36.938 Dist. restrs. and SS energy: 11.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -601.276922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.276922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.427865 (E_RNA) where: Base-Base interactions energy: -436.635 where: short stacking energy: -170.587 Base-Backbone interact. energy: -0.001 local terms energy: -164.791896 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -49.560 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: 9 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -578.947144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.947144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.189389 (E_RNA) where: Base-Base interactions energy: -423.174 where: short stacking energy: -160.500 Base-Backbone interact. energy: -0.413 local terms energy: -155.602379 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -48.393 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: 5 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -588.467089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.467089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.842047 (E_RNA) where: Base-Base interactions energy: -423.315 where: short stacking energy: -159.167 Base-Backbone interact. energy: -0.158 local terms energy: -165.368636 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -33.223 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -46.748 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: 59 Temperature: 1.050000 Total energy: -588.247682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.247682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.698259 (E_RNA) where: Base-Base interactions energy: -437.435 where: short stacking energy: -166.098 Base-Backbone interact. energy: -0.279 local terms energy: -150.983301 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -49.279 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: 10 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -545.236886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.236886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.858803 (E_RNA) where: Base-Base interactions energy: -397.102 where: short stacking energy: -146.418 Base-Backbone interact. energy: -1.294 local terms energy: -147.676091 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -38.421 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -509.947742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.947742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.141305 (E_RNA) where: Base-Base interactions energy: -376.302 where: short stacking energy: -140.788 Base-Backbone interact. energy: -0.113 local terms energy: -136.725760 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -39.938 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: 7, replica: 2 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -519.091541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.091541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.164032 (E_RNA) where: Base-Base interactions energy: -386.932 where: short stacking energy: -147.624 Base-Backbone interact. energy: -0.343 local terms energy: -133.391994 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -39.241 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -542.518980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.518980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.384803 (E_RNA) where: Base-Base interactions energy: -402.638 where: short stacking energy: -152.648 Base-Backbone interact. energy: -0.038 local terms energy: -143.438225 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -45.149 Dist. restrs. and SS energy: 2.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -452.961572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.961572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.001682 (E_RNA) where: Base-Base interactions energy: -340.371 where: short stacking energy: -117.330 Base-Backbone interact. energy: 1.804 local terms energy: -115.434998 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: -30.392 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: 4 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -421.992384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.992384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.300494 (E_RNA) where: Base-Base interactions energy: -309.811 where: short stacking energy: -115.434 Base-Backbone interact. energy: -1.769 local terms energy: -119.720152 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -12.645 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -34.282 Dist. restrs. and SS energy: 9.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -586.291067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.291067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.835766 (E_RNA) where: Base-Base interactions energy: -428.629 where: short stacking energy: -158.370 Base-Backbone interact. energy: -0.319 local terms energy: -157.946215 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -45.489 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -597.374999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.374999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.812339 (E_RNA) where: Base-Base interactions energy: -431.155 where: short stacking energy: -165.035 Base-Backbone interact. energy: -0.001 local terms energy: -166.655716 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -31.258 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -593.278491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.278491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.551817 (E_RNA) where: Base-Base interactions energy: -440.148 where: short stacking energy: -171.622 Base-Backbone interact. energy: -0.290 local terms energy: -153.113426 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -49.447 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: 6 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -592.425091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.425091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.599841 (E_RNA) where: Base-Base interactions energy: -432.962 where: short stacking energy: -160.385 Base-Backbone interact. energy: -0.001 local terms energy: -159.636128 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -31.719 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -50.817 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -521.333695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.333695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.172800 (E_RNA) where: Base-Base interactions energy: -386.470 where: short stacking energy: -141.470 Base-Backbone interact. energy: 1.019 local terms energy: -136.721511 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -39.009 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -531.076638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.076638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.970393 (E_RNA) where: Base-Base interactions energy: -402.056 where: short stacking energy: -142.513 Base-Backbone interact. energy: 1.556 local terms energy: -131.470930 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -42.194 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: 7 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -554.657250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.657250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.227905 (E_RNA) where: Base-Base interactions energy: -408.625 where: short stacking energy: -150.357 Base-Backbone interact. energy: -0.242 local terms energy: -150.015721 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -46.857 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.655 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -517.832565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.832565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.226302 (E_RNA) where: Base-Base interactions energy: -387.534 where: short stacking energy: -144.316 Base-Backbone interact. energy: 2.026 local terms energy: -132.718374 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -37.290 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: 9, replica: 1 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -498.687622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.687622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.096479 (E_RNA) where: Base-Base interactions energy: -372.573 where: short stacking energy: -133.408 Base-Backbone interact. energy: -0.149 local terms energy: -126.373909 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -37.520 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -436.568882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.568882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.502436 (E_RNA) where: Base-Base interactions energy: -327.067 where: short stacking energy: -125.491 Base-Backbone interact. energy: -0.531 local terms energy: -118.904991 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -33.663 Dist. restrs. and SS energy: 9.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -590.608380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.608380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.775615 (E_RNA) where: Base-Base interactions energy: -443.312 where: short stacking energy: -165.506 Base-Backbone interact. energy: -0.351 local terms energy: -147.750617 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -44.753 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -600.223573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.223573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.626152 (E_RNA) where: Base-Base interactions energy: -433.290 where: short stacking energy: -166.536 Base-Backbone interact. energy: -0.002 local terms energy: -167.333772 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -35.788 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -594.642004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.642004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.804115 (E_RNA) where: Base-Base interactions energy: -438.710 where: short stacking energy: -167.748 Base-Backbone interact. energy: -0.000 local terms energy: -156.093550 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -48.557 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: 61 Temperature: 1.050000 Total energy: -587.908508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.908508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.750499 (E_RNA) where: Base-Base interactions energy: -426.474 where: short stacking energy: -169.981 Base-Backbone interact. energy: -0.000 local terms energy: -162.276442 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -50.599 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -511.884794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.884794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.436226 (E_RNA) where: Base-Base interactions energy: -362.652 where: short stacking energy: -142.638 Base-Backbone interact. energy: -0.570 local terms energy: -150.214158 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -39.188 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -561.273254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.273254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.990050 (E_RNA) where: Base-Base interactions energy: -416.568 where: short stacking energy: -156.965 Base-Backbone interact. energy: -0.142 local terms energy: -145.835755 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -48.089 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -520.092622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.092622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.622576 (E_RNA) where: Base-Base interactions energy: -381.589 where: short stacking energy: -140.897 Base-Backbone interact. energy: 0.314 local terms energy: -139.347778 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -38.852 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: 1 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -500.345357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.345357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.789304 (E_RNA) where: Base-Base interactions energy: -375.747 where: short stacking energy: -139.853 Base-Backbone interact. energy: 3.893 local terms energy: -132.935397 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -36.484 Dist. restrs. and SS energy: 4.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -509.139234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.139234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.444036 (E_RNA) where: Base-Base interactions energy: -376.693 where: short stacking energy: -129.503 Base-Backbone interact. energy: -0.631 local terms energy: -134.120440 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -23.155 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -39.205 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: 4 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -436.367990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.367990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.053257 (E_RNA) where: Base-Base interactions energy: -341.776 where: short stacking energy: -121.961 Base-Backbone interact. energy: -0.539 local terms energy: -99.737777 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -21.689 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -32.241 Dist. restrs. and SS energy: 5.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -601.963877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.963877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.278506 (E_RNA) where: Base-Base interactions energy: -440.434 where: short stacking energy: -169.920 Base-Backbone interact. energy: -0.001 local terms energy: -161.842811 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -51.673 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: 9 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -580.958684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.958684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.409292 (E_RNA) where: Base-Base interactions energy: -421.915 where: short stacking energy: -158.573 Base-Backbone interact. energy: -0.506 local terms energy: -158.989185 where: bonds (distance) C4'-P energy: -32.385 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -45.758 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -598.744990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.744990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.846699 (E_RNA) where: Base-Base interactions energy: -433.277 where: short stacking energy: -159.966 Base-Backbone interact. energy: 0.191 local terms energy: -165.760032 where: bonds (distance) C4'-P energy: -32.565 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -48.627 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: 4, replica: 3 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -582.884869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.884869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.336124 (E_RNA) where: Base-Base interactions energy: -427.402 where: short stacking energy: -159.387 Base-Backbone interact. energy: -0.007 local terms energy: -155.926351 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -49.554 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: 7 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -574.995071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.995071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.542037 (E_RNA) where: Base-Base interactions energy: -421.087 where: short stacking energy: -163.305 Base-Backbone interact. energy: -0.307 local terms energy: -154.147871 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -50.556 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: 8 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -517.734131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.734131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.694071 (E_RNA) where: Base-Base interactions energy: -383.697 where: short stacking energy: -146.332 Base-Backbone interact. energy: -0.443 local terms energy: -134.553736 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -22.426 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -40.665 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -510.615965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.615965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.782011 (E_RNA) where: Base-Base interactions energy: -373.241 where: short stacking energy: -141.589 Base-Backbone interact. energy: 3.014 local terms energy: -141.554743 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -39.595 Dist. restrs. and SS energy: 1.166 (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: 10 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -520.704638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.704638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.727973 (E_RNA) where: Base-Base interactions energy: -389.272 where: short stacking energy: -141.460 Base-Backbone interact. energy: 1.248 local terms energy: -133.703634 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -37.953 Dist. restrs. and SS energy: 1.023 (S_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: 62 Temperature: 1.300000 Total energy: -516.274618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.274618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.690333 (E_RNA) where: Base-Base interactions energy: -379.495 where: short stacking energy: -142.711 Base-Backbone interact. energy: 4.914 local terms energy: -142.109345 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -40.773 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: 10, replica: 4 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -464.764997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.764997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.748462 (E_RNA) where: Base-Base interactions energy: -356.870 where: short stacking energy: -129.958 Base-Backbone interact. energy: 0.404 local terms energy: -111.282418 where: bonds (distance) C4'-P energy: -16.629 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -19.479 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -34.665 Dist. restrs. and SS energy: 2.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -608.077376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.077376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.365188 (E_RNA) where: Base-Base interactions energy: -442.535 where: short stacking energy: -168.223 Base-Backbone interact. energy: -0.001 local terms energy: -165.829537 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -599.938621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.938621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.257273 (E_RNA) where: Base-Base interactions energy: -433.108 where: short stacking energy: -167.382 Base-Backbone interact. energy: -0.575 local terms energy: -166.574118 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -34.045 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -582.797804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.797804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.183422 (E_RNA) where: Base-Base interactions energy: -424.898 where: short stacking energy: -158.169 Base-Backbone interact. energy: -0.309 local terms energy: -157.976445 where: bonds (distance) C4'-P energy: -31.599 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -45.743 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: 4, replica: 7 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -569.263084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.263084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.487535 (E_RNA) where: Base-Base interactions energy: -425.310 where: short stacking energy: -160.758 Base-Backbone interact. energy: -0.002 local terms energy: -147.188324 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.013 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -578.072022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.072022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.359892 (E_RNA) where: Base-Base interactions energy: -428.765 where: short stacking energy: -162.239 Base-Backbone interact. energy: -0.002 local terms energy: -149.593320 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -49.207 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: 6, replica: 1 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -508.385567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.385567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.031666 (E_RNA) where: Base-Base interactions energy: -371.512 where: short stacking energy: -133.761 Base-Backbone interact. energy: 0.183 local terms energy: -137.702140 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -20.971 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -38.361 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: 7, replica: 8 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -514.837826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.837826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.014702 (E_RNA) where: Base-Base interactions energy: -388.764 where: short stacking energy: -144.568 Base-Backbone interact. energy: 0.049 local terms energy: -127.299834 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -21.312 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -37.108 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -520.962308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.962308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.957705 (E_RNA) where: Base-Base interactions energy: -401.599 where: short stacking energy: -150.693 Base-Backbone interact. energy: 1.973 local terms energy: -122.331701 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -14.687 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -41.883 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: 9, replica: 10 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -505.394884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.394884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.915730 (E_RNA) where: Base-Base interactions energy: -373.447 where: short stacking energy: -135.648 Base-Backbone interact. energy: -0.551 local terms energy: -132.207396 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -40.815 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -458.838988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.838988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.846588 (E_RNA) where: Base-Base interactions energy: -347.947 where: short stacking energy: -124.245 Base-Backbone interact. energy: -0.981 local terms energy: -111.918721 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -19.036 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -36.119 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -609.363374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.363374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.554991 (E_RNA) where: Base-Base interactions energy: -443.311 where: short stacking energy: -172.577 Base-Backbone interact. energy: -0.123 local terms energy: -166.120566 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -50.570 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -605.854230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.854230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.130145 (E_RNA) where: Base-Base interactions energy: -436.127 where: short stacking energy: -169.246 Base-Backbone interact. energy: -0.239 local terms energy: -169.764595 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -35.019 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -49.299 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: 64 Temperature: 1.000000 Total energy: -567.607953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.607953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.167429 (E_RNA) where: Base-Base interactions energy: -420.272 where: short stacking energy: -157.682 Base-Backbone interact. energy: 0.140 local terms energy: -148.035306 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -46.753 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -579.799851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.799851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.267689 (E_RNA) where: Base-Base interactions energy: -429.668 where: short stacking energy: -169.140 Base-Backbone interact. energy: -0.129 local terms energy: -152.381096 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -48.655 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.911 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -579.108089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.108089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.453380 (E_RNA) where: Base-Base interactions energy: -422.775 where: short stacking energy: -161.810 Base-Backbone interact. energy: -0.001 local terms energy: -156.677076 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -49.097 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: 1 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -522.643953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.643953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.979555 (E_RNA) where: Base-Base interactions energy: -388.265 where: short stacking energy: -140.281 Base-Backbone interact. energy: -0.495 local terms energy: -134.219508 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -39.951 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: 7, replica: 8 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -523.035189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.035189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.205769 (E_RNA) where: Base-Base interactions energy: -386.258 where: short stacking energy: -145.257 Base-Backbone interact. energy: 1.099 local terms energy: -138.046321 where: bonds (distance) C4'-P energy: -29.272 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -38.438 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: 8, replica: 2 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -509.061755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.061755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.256101 (E_RNA) where: Base-Base interactions energy: -378.407 where: short stacking energy: -140.450 Base-Backbone interact. energy: 2.017 local terms energy: -135.539321 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -39.529 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.673 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -508.380710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.380710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.086783 (E_RNA) where: Base-Base interactions energy: -383.849 where: short stacking energy: -137.080 Base-Backbone interact. energy: -0.847 local terms energy: -124.390710 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -39.505 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: 10, replica: 4 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -464.031402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.031402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.441777 (E_RNA) where: Base-Base interactions energy: -348.096 where: short stacking energy: -132.703 Base-Backbone interact. energy: -0.504 local terms energy: -120.841703 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -18.733 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -37.598 Dist. restrs. and SS energy: 5.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -609.326450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.326450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.422738 (E_RNA) where: Base-Base interactions energy: -440.035 where: short stacking energy: -167.888 Base-Backbone interact. energy: -0.239 local terms energy: -169.148834 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: -51.220 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -582.272528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.272528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.681424 (E_RNA) where: Base-Base interactions energy: -426.674 where: short stacking energy: -161.195 Base-Backbone interact. energy: -0.157 local terms energy: -155.850785 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -35.139 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -45.351 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -591.669472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.669472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.730030 (E_RNA) where: Base-Base interactions energy: -429.909 where: short stacking energy: -169.254 Base-Backbone interact. energy: -0.000 local terms energy: -161.820744 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -51.816 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: 3 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -589.706850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.706850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.164197 (E_RNA) where: Base-Base interactions energy: -432.816 where: short stacking energy: -162.242 Base-Backbone interact. energy: -0.006 local terms energy: -157.341641 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -31.841 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -51.378 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: 5, replica: 7 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -572.356879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.356879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.752185 (E_RNA) where: Base-Base interactions energy: -433.755 where: short stacking energy: -170.180 Base-Backbone interact. energy: -0.127 local terms energy: -139.339268 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -48.081 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -520.119690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.119690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.221826 (E_RNA) where: Base-Base interactions energy: -371.051 where: short stacking energy: -142.549 Base-Backbone interact. energy: 0.465 local terms energy: -150.636356 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -39.785 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: 7, replica: 8 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -505.084968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.084968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.488230 (E_RNA) where: Base-Base interactions energy: -374.388 where: short stacking energy: -140.914 Base-Backbone interact. energy: 1.020 local terms energy: -133.119595 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -38.042 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -516.402118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.402118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.686433 (E_RNA) where: Base-Base interactions energy: -394.244 where: short stacking energy: -141.137 Base-Backbone interact. energy: -0.762 local terms energy: -122.644628 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -37.986 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -518.344916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.344916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.556877 (E_RNA) where: Base-Base interactions energy: -383.921 where: short stacking energy: -139.656 Base-Backbone interact. energy: -1.105 local terms energy: -135.376972 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -41.536 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -483.308552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.308552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.901506 (E_RNA) where: Base-Base interactions energy: -361.326 where: short stacking energy: -134.492 Base-Backbone interact. energy: 1.202 local terms energy: -127.777551 where: bonds (distance) C4'-P energy: -15.209 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -38.303 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: 1, replica: 9 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -588.724180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.724180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.840931 (E_RNA) where: Base-Base interactions energy: -429.206 where: short stacking energy: -161.078 Base-Backbone interact. energy: -0.242 local terms energy: -159.392905 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -45.468 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: 5 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -594.909027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.909027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.340711 (E_RNA) where: Base-Base interactions energy: -427.434 where: short stacking energy: -168.395 Base-Backbone interact. energy: -0.001 local terms energy: -167.906166 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -35.021 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -597.769320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.769320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.849100 (E_RNA) where: Base-Base interactions energy: -434.738 where: short stacking energy: -166.336 Base-Backbone interact. energy: -0.001 local terms energy: -163.110407 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -51.685 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -585.700065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.700065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.967214 (E_RNA) where: Base-Base interactions energy: -427.724 where: short stacking energy: -159.874 Base-Backbone interact. energy: -0.702 local terms energy: -157.542107 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -49.359 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: 7 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -569.773208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.773208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.020097 (E_RNA) where: Base-Base interactions energy: -411.267 where: short stacking energy: -160.576 Base-Backbone interact. energy: -0.442 local terms energy: -158.924845 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -50.704 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -532.480818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.480818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.953077 (E_RNA) where: Base-Base interactions energy: -379.813 where: short stacking energy: -141.222 Base-Backbone interact. energy: -0.599 local terms energy: -153.541130 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -42.932 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -523.269315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.269315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.845066 (E_RNA) where: Base-Base interactions energy: -395.989 where: short stacking energy: -150.035 Base-Backbone interact. energy: -0.562 local terms energy: -128.293260 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -41.505 Dist. restrs. and SS energy: 1.576 (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: 8 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -502.238570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.238570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.261508 (E_RNA) where: Base-Base interactions energy: -375.257 where: short stacking energy: -141.593 Base-Backbone interact. energy: 1.582 local terms energy: -130.586200 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -38.228 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -493.435255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.435255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.684425 (E_RNA) where: Base-Base interactions energy: -366.277 where: short stacking energy: -132.726 Base-Backbone interact. energy: 1.372 local terms energy: -129.779257 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -37.452 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: 10, replica: 4 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -475.335499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.335499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.478366 (E_RNA) where: Base-Base interactions energy: -351.181 where: short stacking energy: -124.734 Base-Backbone interact. energy: 0.307 local terms energy: -134.604463 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -35.088 Dist. restrs. and SS energy: 10.143 (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: 9 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -582.047503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.047503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.228037 (E_RNA) where: Base-Base interactions energy: -421.544 where: short stacking energy: -156.492 Base-Backbone interact. energy: -0.173 local terms energy: -161.456377 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -35.401 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -44.096 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -597.019176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.019176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.336050 (E_RNA) where: Base-Base interactions energy: -436.829 where: short stacking energy: -171.574 Base-Backbone interact. energy: -0.012 local terms energy: -160.494769 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -35.493 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -48.528 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: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -602.160116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.160116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.592634 (E_RNA) where: Base-Base interactions energy: -439.656 where: short stacking energy: -167.506 Base-Backbone interact. energy: -0.024 local terms energy: -162.913212 where: bonds (distance) C4'-P energy: -30.814 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -51.775 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -577.384931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.384931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.596889 (E_RNA) where: Base-Base interactions energy: -424.081 where: short stacking energy: -164.082 Base-Backbone interact. energy: -0.369 local terms energy: -153.146780 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -574.353913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.353913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.721864 (E_RNA) where: Base-Base interactions energy: -427.984 where: short stacking energy: -162.109 Base-Backbone interact. energy: -0.005 local terms energy: -146.733189 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -50.411 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: 10 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -510.176756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.176756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.910546 (E_RNA) where: Base-Base interactions energy: -384.526 where: short stacking energy: -144.988 Base-Backbone interact. energy: 1.586 local terms energy: -127.970454 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -36.421 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: 1 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -518.111480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.111480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.304314 (E_RNA) where: Base-Base interactions energy: -383.541 where: short stacking energy: -152.180 Base-Backbone interact. energy: 0.643 local terms energy: -137.405509 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -40.374 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -509.070693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.070693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.586736 (E_RNA) where: Base-Base interactions energy: -386.483 where: short stacking energy: -141.163 Base-Backbone interact. energy: 0.959 local terms energy: -125.461105 where: bonds (distance) C4'-P energy: -18.498 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -38.742 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -500.917161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.917161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.813568 (E_RNA) where: Base-Base interactions energy: -373.157 where: short stacking energy: -142.430 Base-Backbone interact. energy: -0.097 local terms energy: -129.559343 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -37.684 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -499.721001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.721001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.000747 (E_RNA) where: Base-Base interactions energy: -379.851 where: short stacking energy: -142.446 Base-Backbone interact. energy: -0.783 local terms energy: -125.367210 where: bonds (distance) C4'-P energy: -14.625 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -39.310 Dist. restrs. and SS energy: 6.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -597.472012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.472012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.621413 (E_RNA) where: Base-Base interactions energy: -432.479 where: short stacking energy: -163.489 Base-Backbone interact. energy: -0.001 local terms energy: -165.141556 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -50.649 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -593.880116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.880116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.019777 (E_RNA) where: Base-Base interactions energy: -430.346 where: short stacking energy: -164.317 Base-Backbone interact. energy: -0.631 local terms energy: -163.775267 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -35.169 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -48.076 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -595.365901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.365901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.590167 (E_RNA) where: Base-Base interactions energy: -433.221 where: short stacking energy: -169.287 Base-Backbone interact. energy: -0.001 local terms energy: -162.730043 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -51.870 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -588.800424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.800424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.172225 (E_RNA) where: Base-Base interactions energy: -429.089 where: short stacking energy: -165.742 Base-Backbone interact. energy: -0.000 local terms energy: -160.082784 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -49.809 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: 5, replica: 6 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -574.618068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.618068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.847681 (E_RNA) where: Base-Base interactions energy: -426.769 where: short stacking energy: -164.249 Base-Backbone interact. energy: -0.281 local terms energy: -147.797695 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -46.163 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: 6, replica: 10 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -511.745555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.745555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.733998 (E_RNA) where: Base-Base interactions energy: -389.643 where: short stacking energy: -140.966 Base-Backbone interact. energy: 1.095 local terms energy: -125.605865 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -13.644 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -37.037 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.420 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -521.421767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.421767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.107251 (E_RNA) where: Base-Base interactions energy: -379.480 where: short stacking energy: -141.286 Base-Backbone interact. energy: -0.084 local terms energy: -143.062357 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -39.000 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -505.983604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.983604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.861327 (E_RNA) where: Base-Base interactions energy: -372.396 where: short stacking energy: -136.364 Base-Backbone interact. energy: -0.893 local terms energy: -133.571893 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -35.547 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: 9, replica: 8 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -465.220474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.220474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.388836 (E_RNA) where: Base-Base interactions energy: -353.931 where: short stacking energy: -131.223 Base-Backbone interact. energy: 0.254 local terms energy: -114.711535 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -18.608 flat angles C4'-P-C4' energy: -18.257 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -37.463 Dist. restrs. and SS energy: 3.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -472.730320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.730320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.706450 (E_RNA) where: Base-Base interactions energy: -359.372 where: short stacking energy: -133.798 Base-Backbone interact. energy: -0.220 local terms energy: -118.114685 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -21.337 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -37.276 Dist. restrs. and SS energy: 4.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -608.553912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.553912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.649349 (E_RNA) where: Base-Base interactions energy: -445.384 where: short stacking energy: -173.114 Base-Backbone interact. energy: -0.001 local terms energy: -163.264148 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -600.809980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.809980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.959615 (E_RNA) where: Base-Base interactions energy: -447.090 where: short stacking energy: -175.972 Base-Backbone interact. energy: -0.000 local terms energy: -153.869772 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -579.857628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.857628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.069016 (E_RNA) where: Base-Base interactions energy: -425.125 where: short stacking energy: -158.980 Base-Backbone interact. energy: -0.497 local terms energy: -154.447293 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -45.036 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: 6 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -587.504906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.504906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.809390 (E_RNA) where: Base-Base interactions energy: -432.228 where: short stacking energy: -160.247 Base-Backbone interact. energy: -0.003 local terms energy: -155.578789 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -576.487469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.487469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.863075 (E_RNA) where: Base-Base interactions energy: -427.787 where: short stacking energy: -166.592 Base-Backbone interact. energy: -0.004 local terms energy: -149.072094 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -46.603 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: 6, replica: 2 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -530.612397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.612397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.748429 (E_RNA) where: Base-Base interactions energy: -386.775 where: short stacking energy: -142.324 Base-Backbone interact. energy: 0.266 local terms energy: -144.971639 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -41.136 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -500.509176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.509176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.924772 (E_RNA) where: Base-Base interactions energy: -379.560 where: short stacking energy: -135.437 Base-Backbone interact. energy: -0.688 local terms energy: -121.256483 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -34.593 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -502.255633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.255633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.202020 (E_RNA) where: Base-Base interactions energy: -376.182 where: short stacking energy: -137.299 Base-Backbone interact. energy: 0.893 local terms energy: -129.912984 where: bonds (distance) C4'-P energy: -13.433 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -39.649 Dist. restrs. and SS energy: 2.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -468.721672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.721672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.016855 (E_RNA) where: Base-Base interactions energy: -356.388 where: short stacking energy: -128.107 Base-Backbone interact. energy: 2.445 local terms energy: -116.073789 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -37.736 Dist. restrs. and SS energy: 1.295 (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: 4 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -499.796998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.796998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.861827 (E_RNA) where: Base-Base interactions energy: -373.543 where: short stacking energy: -138.694 Base-Backbone interact. energy: -0.555 local terms energy: -130.763945 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -39.898 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: 1, replica: 7 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -606.433650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.433650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.642042 (E_RNA) where: Base-Base interactions energy: -436.202 where: short stacking energy: -162.286 Base-Backbone interact. energy: -0.003 local terms energy: -170.437117 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -51.516 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -592.189500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.189500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.469924 (E_RNA) where: Base-Base interactions energy: -430.961 where: short stacking energy: -167.401 Base-Backbone interact. energy: -0.001 local terms energy: -161.508028 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -48.129 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: 6 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -584.488863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.488863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.702432 (E_RNA) where: Base-Base interactions energy: -433.577 where: short stacking energy: -171.720 Base-Backbone interact. energy: -0.242 local terms energy: -150.882759 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -565.718114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.718114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.845864 (E_RNA) where: Base-Base interactions energy: -412.594 where: short stacking energy: -153.339 Base-Backbone interact. energy: -0.264 local terms energy: -153.987252 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -44.392 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: 5, replica: 5 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -583.900858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.900858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.480129 (E_RNA) where: Base-Base interactions energy: -428.851 where: short stacking energy: -162.736 Base-Backbone interact. energy: -0.002 local terms energy: -155.627626 where: bonds (distance) C4'-P energy: -11.385 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -29.832 tors. eta vs tors. theta energy: -51.411 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: 2 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -518.385427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.385427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.117824 (E_RNA) where: Base-Base interactions energy: -377.209 where: short stacking energy: -142.032 Base-Backbone interact. energy: -1.229 local terms energy: -144.744073 where: bonds (distance) C4'-P energy: -30.478 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -35.789 Dist. restrs. and SS energy: 2.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.064 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -511.129371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.129371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.861639 (E_RNA) where: Base-Base interactions energy: -367.256 where: short stacking energy: -133.237 Base-Backbone interact. energy: -0.843 local terms energy: -145.762661 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -34.874 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -37.090 Dist. restrs. and SS energy: 2.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -503.065776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.065776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.507909 (E_RNA) where: Base-Base interactions energy: -381.931 where: short stacking energy: -134.253 Base-Backbone interact. energy: -1.245 local terms energy: -120.332101 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -38.978 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: 9, replica: 8 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -496.090854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.090854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.915203 (E_RNA) where: Base-Base interactions energy: -368.493 where: short stacking energy: -131.149 Base-Backbone interact. energy: 1.885 local terms energy: -130.307476 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -38.225 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: 4 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -477.905966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.905966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.782179 (E_RNA) where: Base-Base interactions energy: -375.171 where: short stacking energy: -148.592 Base-Backbone interact. energy: -1.718 local terms energy: -105.892786 where: bonds (distance) C4'-P energy: -7.823 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -38.570 Dist. restrs. and SS energy: 4.876 (S_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: 71 Temperature: 0.900000 Total energy: -609.570154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.570154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.775326 (E_RNA) where: Base-Base interactions energy: -446.444 where: short stacking energy: -173.079 Base-Backbone interact. energy: -0.122 local terms energy: -163.208913 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -28.071 tors. eta vs tors. theta energy: -50.864 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: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -590.069739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.069739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.548117 (E_RNA) where: Base-Base interactions energy: -424.397 where: short stacking energy: -164.044 Base-Backbone interact. energy: -0.127 local terms energy: -166.023907 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -50.321 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: 3, replica: 3 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -583.688980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.688980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.186565 (E_RNA) where: Base-Base interactions energy: -434.131 where: short stacking energy: -169.135 Base-Backbone interact. energy: -0.003 local terms energy: -150.052566 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -48.557 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: 4, replica: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -592.422271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.422271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.698168 (E_RNA) where: Base-Base interactions energy: -431.053 where: short stacking energy: -173.224 Base-Backbone interact. energy: -0.023 local terms energy: -161.622256 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -52.523 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -557.386304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.386304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.865892 (E_RNA) where: Base-Base interactions energy: -412.837 where: short stacking energy: -151.348 Base-Backbone interact. energy: -0.286 local terms energy: -144.742614 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -34.123 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -41.586 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -531.713193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.713193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.445201 (E_RNA) where: Base-Base interactions energy: -395.077 where: short stacking energy: -144.657 Base-Backbone interact. energy: 0.696 local terms energy: -138.064452 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -41.828 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -503.972343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.972343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.232180 (E_RNA) where: Base-Base interactions energy: -376.474 where: short stacking energy: -147.091 Base-Backbone interact. energy: 1.565 local terms energy: -132.322929 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -38.823 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: 8, replica: 8 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -497.098446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.098446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.766128 (E_RNA) where: Base-Base interactions energy: -360.849 where: short stacking energy: -135.220 Base-Backbone interact. energy: -0.400 local terms energy: -137.517150 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -36.358 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: 9, replica: 1 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -498.357302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.357302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.990553 (E_RNA) where: Base-Base interactions energy: -375.587 where: short stacking energy: -144.795 Base-Backbone interact. energy: 3.994 local terms energy: -128.398014 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -38.046 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -490.401964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.401964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.136253 (E_RNA) where: Base-Base interactions energy: -375.238 where: short stacking energy: -136.193 Base-Backbone interact. energy: -1.301 local terms energy: -114.597573 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -8.126 tors. eta vs tors. theta energy: -40.925 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: 1, replica: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -604.654459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.654459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.921838 (E_RNA) where: Base-Base interactions energy: -437.612 where: short stacking energy: -169.661 Base-Backbone interact. energy: -0.122 local terms energy: -167.187903 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -32.226 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -52.110 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: 2, replica: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -596.076885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.076885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.296923 (E_RNA) where: Base-Base interactions energy: -435.166 where: short stacking energy: -170.652 Base-Backbone interact. energy: -0.001 local terms energy: -161.129118 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -50.385 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: 5 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -598.009477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.009477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.109560 (E_RNA) where: Base-Base interactions energy: -429.698 where: short stacking energy: -163.098 Base-Backbone interact. energy: 0.389 local terms energy: -168.800647 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -32.641 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -49.544 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -576.258001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.258001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.722798 (E_RNA) where: Base-Base interactions energy: -431.241 where: short stacking energy: -169.832 Base-Backbone interact. energy: -0.135 local terms energy: -145.347185 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -46.456 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -565.707448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.707448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.419259 (E_RNA) where: Base-Base interactions energy: -411.521 where: short stacking energy: -157.655 Base-Backbone interact. energy: -0.059 local terms energy: -155.102968 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -33.091 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -44.762 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -537.641419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.641419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.394671 (E_RNA) where: Base-Base interactions energy: -387.989 where: short stacking energy: -142.356 Base-Backbone interact. energy: 0.184 local terms energy: -150.856801 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -32.375 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -39.215 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -503.155075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.155075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.047737 (E_RNA) where: Base-Base interactions energy: -368.360 where: short stacking energy: -138.835 Base-Backbone interact. energy: -1.364 local terms energy: -135.324002 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -38.834 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: 8, replica: 2 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -505.523044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.523044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.776613 (E_RNA) where: Base-Base interactions energy: -378.497 where: short stacking energy: -143.063 Base-Backbone interact. energy: 1.702 local terms energy: -135.300590 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -37.535 Dist. restrs. and SS energy: 2.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.320 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -518.681279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.681279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.151636 (E_RNA) where: Base-Base interactions energy: -379.387 where: short stacking energy: -138.935 Base-Backbone interact. energy: -0.374 local terms energy: -139.391078 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -39.675 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: 10, replica: 1 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -482.925378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.925378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.589221 (E_RNA) where: Base-Base interactions energy: -354.138 where: short stacking energy: -130.114 Base-Backbone interact. energy: 0.117 local terms energy: -131.567653 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -36.920 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: 1, replica: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -605.802579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.802579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.096138 (E_RNA) where: Base-Base interactions energy: -435.335 where: short stacking energy: -170.221 Base-Backbone interact. energy: -0.001 local terms energy: -170.759911 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -28.461 tors. eta vs tors. theta energy: -51.473 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: 5 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -604.830991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.830991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.220895 (E_RNA) where: Base-Base interactions energy: -447.146 where: short stacking energy: -171.960 Base-Backbone interact. energy: -0.280 local terms energy: -157.794873 where: bonds (distance) C4'-P energy: -29.474 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -49.963 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: 3, replica: 6 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -588.144640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.144640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.363679 (E_RNA) where: Base-Base interactions energy: -438.991 where: short stacking energy: -173.044 Base-Backbone interact. energy: -0.001 local terms energy: -149.371979 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -47.815 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: 73 Temperature: 1.050000 Total energy: -567.136026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.136026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.259565 (E_RNA) where: Base-Base interactions energy: -422.062 where: short stacking energy: -157.280 Base-Backbone interact. energy: 0.339 local terms energy: -145.936178 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -47.437 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -578.509835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.509835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.888322 (E_RNA) where: Base-Base interactions energy: -428.142 where: short stacking energy: -168.450 Base-Backbone interact. energy: -0.003 local terms energy: -150.743157 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -518.339766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.339766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.231799 (E_RNA) where: Base-Base interactions energy: -381.050 where: short stacking energy: -146.348 Base-Backbone interact. energy: 0.336 local terms energy: -139.518477 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -40.509 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: 7, replica: 10 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -537.949350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.949350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.271486 (E_RNA) where: Base-Base interactions energy: -391.948 where: short stacking energy: -142.928 Base-Backbone interact. energy: 2.254 local terms energy: -148.577700 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -41.294 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: 8, replica: 4 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -529.428884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.428884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.707689 (E_RNA) where: Base-Base interactions energy: -389.711 where: short stacking energy: -146.712 Base-Backbone interact. energy: -0.224 local terms energy: -139.772679 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -43.996 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: 9, replica: 2 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -497.320925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.320925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.142963 (E_RNA) where: Base-Base interactions energy: -375.972 where: short stacking energy: -144.403 Base-Backbone interact. energy: -0.111 local terms energy: -125.159016 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -38.406 Dist. restrs. and SS energy: 3.822 (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: 73 Temperature: 1.350000 Total energy: -490.230975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.230975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.948516 (E_RNA) where: Base-Base interactions energy: -368.869 where: short stacking energy: -135.075 Base-Backbone interact. energy: 1.978 local terms energy: -124.057798 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -13.684 tors. eta vs tors. theta energy: -37.116 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: 1, replica: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -607.553235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.553235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.808534 (E_RNA) where: Base-Base interactions energy: -438.873 where: short stacking energy: -167.865 Base-Backbone interact. energy: -0.001 local terms energy: -168.934633 where: bonds (distance) C4'-P energy: -31.446 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -29.192 tors. eta vs tors. theta energy: -49.958 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: 2, replica: 5 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -605.857705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.857705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.327480 (E_RNA) where: Base-Base interactions energy: -443.342 where: short stacking energy: -172.418 Base-Backbone interact. energy: -0.002 local terms energy: -162.983337 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -51.168 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -580.164944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.164944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.473305 (E_RNA) where: Base-Base interactions energy: -428.546 where: short stacking energy: -159.446 Base-Backbone interact. energy: -0.229 local terms energy: -152.992604 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -42.962 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.294 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -592.815317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.815317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.959522 (E_RNA) where: Base-Base interactions energy: -432.344 where: short stacking energy: -165.133 Base-Backbone interact. energy: -0.001 local terms energy: -160.615021 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -51.895 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: 3 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -576.367934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.367934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.983299 (E_RNA) where: Base-Base interactions energy: -424.854 where: short stacking energy: -166.127 Base-Backbone interact. energy: -0.011 local terms energy: -152.117613 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -47.926 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: 6, replica: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -515.240682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.240682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.768341 (E_RNA) where: Base-Base interactions energy: -381.318 where: short stacking energy: -139.997 Base-Backbone interact. energy: -0.181 local terms energy: -134.268918 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -40.519 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: 7, replica: 4 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -548.661269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.661269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.289952 (E_RNA) where: Base-Base interactions energy: -408.389 where: short stacking energy: -151.426 Base-Backbone interact. energy: 0.114 local terms energy: -141.015240 where: bonds (distance) C4'-P energy: -16.982 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -45.238 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: 8, replica: 10 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -525.669264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.669264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.504250 (E_RNA) where: Base-Base interactions energy: -394.222 where: short stacking energy: -148.525 Base-Backbone interact. energy: -0.759 local terms energy: -132.253224 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -39.016 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -500.725533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.725533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.988147 (E_RNA) where: Base-Base interactions energy: -386.312 where: short stacking energy: -146.358 Base-Backbone interact. energy: 2.290 local terms energy: -117.965915 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -37.441 Dist. restrs. and SS energy: 1.263 (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: 2 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -491.553357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.553357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.393747 (E_RNA) where: Base-Base interactions energy: -362.755 where: short stacking energy: -133.367 Base-Backbone interact. energy: -0.813 local terms energy: -137.027319 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -39.583 Dist. restrs. and SS energy: 5.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.202 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -607.519216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.519216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.718394 (E_RNA) where: Base-Base interactions energy: -438.558 where: short stacking energy: -171.995 Base-Backbone interact. energy: -0.577 local terms energy: -168.583083 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -33.663 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -50.091 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: 5 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -595.761869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.761869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.107301 (E_RNA) where: Base-Base interactions energy: -430.963 where: short stacking energy: -164.210 Base-Backbone interact. energy: -0.008 local terms energy: -165.135561 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -50.659 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: 9 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -572.650128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.650128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.868700 (E_RNA) where: Base-Base interactions energy: -410.100 where: short stacking energy: -153.674 Base-Backbone interact. energy: -0.018 local terms energy: -162.883928 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -32.715 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -46.350 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -579.688998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.688998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.903642 (E_RNA) where: Base-Base interactions energy: -425.462 where: short stacking energy: -164.896 Base-Backbone interact. energy: -0.003 local terms energy: -154.437911 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -50.300 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: 5, replica: 6 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -571.373616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.373616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.756754 (E_RNA) where: Base-Base interactions energy: -420.503 where: short stacking energy: -157.971 Base-Backbone interact. energy: -0.003 local terms energy: -151.250915 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -50.010 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: 75 Temperature: 1.150000 Total energy: -551.353518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.353518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.475006 (E_RNA) where: Base-Base interactions energy: -401.429 where: short stacking energy: -145.045 Base-Backbone interact. energy: -1.221 local terms energy: -149.825033 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -44.665 Dist. restrs. and SS energy: 1.121 (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: 8 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -527.495083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.495083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.270443 (E_RNA) where: Base-Base interactions energy: -398.030 where: short stacking energy: -149.258 Base-Backbone interact. energy: 0.143 local terms energy: -132.383104 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -39.763 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: 8, replica: 1 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -498.023102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.023102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.539287 (E_RNA) where: Base-Base interactions energy: -368.810 where: short stacking energy: -135.949 Base-Backbone interact. energy: -1.123 local terms energy: -129.606438 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -39.023 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: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -503.895779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.895779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.882426 (E_RNA) where: Base-Base interactions energy: -381.392 where: short stacking energy: -136.465 Base-Backbone interact. energy: 1.723 local terms energy: -125.213515 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -36.927 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: 10, replica: 2 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -474.303276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.303276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.848551 (E_RNA) where: Base-Base interactions energy: -362.954 where: short stacking energy: -135.287 Base-Backbone interact. energy: 2.596 local terms energy: -114.491056 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -18.585 flat angles C4'-P-C4' energy: -21.457 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -39.482 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: 1, replica: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -606.593972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.593972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.867491 (E_RNA) where: Base-Base interactions energy: -440.863 where: short stacking energy: -172.206 Base-Backbone interact. energy: -0.238 local terms energy: -166.285812 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -50.400 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -602.173508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.173508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.201604 (E_RNA) where: Base-Base interactions energy: -435.871 where: short stacking energy: -170.637 Base-Backbone interact. energy: -0.289 local terms energy: -166.041637 where: bonds (distance) C4'-P energy: -30.735 bonds (distance) P-C4' energy: -32.081 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -575.894046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.894046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.041699 (E_RNA) where: Base-Base interactions energy: -427.340 where: short stacking energy: -161.890 Base-Backbone interact. energy: -0.249 local terms energy: -148.452788 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -44.570 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: 3 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -577.673827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.673827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.988000 (E_RNA) where: Base-Base interactions energy: -420.473 where: short stacking energy: -164.698 Base-Backbone interact. energy: -0.173 local terms energy: -157.341888 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -32.808 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -49.080 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: 4 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -565.204833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.204833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.401126 (E_RNA) where: Base-Base interactions energy: -410.482 where: short stacking energy: -157.651 Base-Backbone interact. energy: -0.706 local terms energy: -154.213714 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -45.097 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: 6, replica: 6 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -571.728826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.728826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.782675 (E_RNA) where: Base-Base interactions energy: -425.966 where: short stacking energy: -170.675 Base-Backbone interact. energy: -0.001 local terms energy: -145.815730 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -516.012459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.012459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.572771 (E_RNA) where: Base-Base interactions energy: -390.011 where: short stacking energy: -141.673 Base-Backbone interact. energy: -0.176 local terms energy: -126.386131 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: -39.227 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: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -509.217553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.217553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.746038 (E_RNA) where: Base-Base interactions energy: -387.553 where: short stacking energy: -149.206 Base-Backbone interact. energy: 0.526 local terms energy: -123.718531 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -18.009 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -37.757 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: 9, replica: 2 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -472.803012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.803012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.773077 (E_RNA) where: Base-Base interactions energy: -360.039 where: short stacking energy: -133.639 Base-Backbone interact. energy: -0.053 local terms energy: -116.799618 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -16.285 flat angles C4'-P-C4' energy: -25.043 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -34.278 Dist. restrs. and SS energy: 2.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -501.957924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.957924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.304685 (E_RNA) where: Base-Base interactions energy: -373.666 where: short stacking energy: -138.131 Base-Backbone interact. energy: 0.816 local terms energy: -130.454814 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -39.367 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -610.922230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.922230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.077131 (E_RNA) where: Base-Base interactions energy: -443.314 where: short stacking energy: -173.207 Base-Backbone interact. energy: -0.001 local terms energy: -168.324606 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -35.486 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -51.047 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -583.395196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.395196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.639217 (E_RNA) where: Base-Base interactions energy: -422.475 where: short stacking energy: -160.045 Base-Backbone interact. energy: 0.754 local terms energy: -161.918127 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -32.485 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -43.996 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -594.880727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.880727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.165914 (E_RNA) where: Base-Base interactions energy: -437.218 where: short stacking energy: -167.598 Base-Backbone interact. energy: -0.005 local terms energy: -157.942819 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -51.855 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: 3 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -584.537104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.537104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.647089 (E_RNA) where: Base-Base interactions energy: -428.154 where: short stacking energy: -164.714 Base-Backbone interact. energy: -0.001 local terms energy: -156.491614 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -563.458173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.458173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.881987 (E_RNA) where: Base-Base interactions energy: -421.008 where: short stacking energy: -152.989 Base-Backbone interact. energy: -0.451 local terms energy: -142.422523 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -45.474 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -541.947098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.947098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.698511 (E_RNA) where: Base-Base interactions energy: -399.641 where: short stacking energy: -147.512 Base-Backbone interact. energy: 3.210 local terms energy: -146.267778 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -40.551 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -567.574848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.574848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.729753 (E_RNA) where: Base-Base interactions energy: -425.385 where: short stacking energy: -161.872 Base-Backbone interact. energy: -0.001 local terms energy: -142.342896 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -46.725 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: 8, replica: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -487.257706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.257706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.035308 (E_RNA) where: Base-Base interactions energy: -362.843 where: short stacking energy: -134.594 Base-Backbone interact. energy: 0.665 local terms energy: -127.857516 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -35.586 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: 9, replica: 2 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -480.205929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.205929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.868151 (E_RNA) where: Base-Base interactions energy: -357.518 where: short stacking energy: -128.906 Base-Backbone interact. energy: 0.186 local terms energy: -128.535890 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -35.965 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: 10, replica: 10 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -489.511603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.511603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.076528 (E_RNA) where: Base-Base interactions energy: -357.368 where: short stacking energy: -133.379 Base-Backbone interact. energy: -1.432 local terms energy: -135.276126 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -35.570 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: 1, replica: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -602.204896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.204896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.317953 (E_RNA) where: Base-Base interactions energy: -437.850 where: short stacking energy: -168.098 Base-Backbone interact. energy: -0.123 local terms energy: -164.344739 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -34.923 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -51.832 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: 78 Temperature: 0.950000 Total energy: -586.145569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.145569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.217898 (E_RNA) where: Base-Base interactions energy: -427.724 where: short stacking energy: -162.048 Base-Backbone interact. energy: -0.353 local terms energy: -158.140902 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -45.503 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: 3 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -595.012116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.012116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.225405 (E_RNA) where: Base-Base interactions energy: -437.272 where: short stacking energy: -169.728 Base-Backbone interact. energy: -0.002 local terms energy: -157.950935 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -52.094 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -592.882910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.882910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.284030 (E_RNA) where: Base-Base interactions energy: -433.012 where: short stacking energy: -173.057 Base-Backbone interact. energy: -0.003 local terms energy: -160.269526 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -51.766 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -539.563964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.563964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.116590 (E_RNA) where: Base-Base interactions energy: -400.890 where: short stacking energy: -146.014 Base-Backbone interact. energy: -0.415 local terms energy: -138.811600 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -40.052 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -535.965549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.965549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.727450 (E_RNA) where: Base-Base interactions energy: -401.029 where: short stacking energy: -150.545 Base-Backbone interact. energy: -0.665 local terms energy: -138.033419 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -43.031 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: 7, replica: 6 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -563.741579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.741579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.118677 (E_RNA) where: Base-Base interactions energy: -414.893 where: short stacking energy: -160.013 Base-Backbone interact. energy: -0.290 local terms energy: -150.215671 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.280 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -506.925148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.925148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.491338 (E_RNA) where: Base-Base interactions energy: -372.126 where: short stacking energy: -142.741 Base-Backbone interact. energy: 5.626 local terms energy: -142.991800 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -38.806 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: 9, replica: 10 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -502.785590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.785590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.932502 (E_RNA) where: Base-Base interactions energy: -379.935 where: short stacking energy: -140.163 Base-Backbone interact. energy: 2.895 local terms energy: -127.891696 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -41.015 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: 2 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -498.337868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.337868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.834307 (E_RNA) where: Base-Base interactions energy: -366.470 where: short stacking energy: -132.917 Base-Backbone interact. energy: 1.077 local terms energy: -137.441698 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -32.276 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -36.453 Dist. restrs. and SS energy: 4.496 (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: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -602.032482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.032482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.163663 (E_RNA) where: Base-Base interactions energy: -433.781 where: short stacking energy: -164.764 Base-Backbone interact. energy: -0.001 local terms energy: -168.382096 where: bonds (distance) C4'-P energy: -29.504 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -50.084 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: 3 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -598.558239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.558239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.723270 (E_RNA) where: Base-Base interactions energy: -445.943 where: short stacking energy: -173.357 Base-Backbone interact. energy: -0.010 local terms energy: -154.000272 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.230 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -581.794079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.794079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.285100 (E_RNA) where: Base-Base interactions energy: -420.608 where: short stacking energy: -158.240 Base-Backbone interact. energy: -0.667 local terms energy: -161.010038 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -32.475 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -45.580 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -585.443550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.443550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.125743 (E_RNA) where: Base-Base interactions energy: -431.123 where: short stacking energy: -170.945 Base-Backbone interact. energy: -0.002 local terms energy: -155.000906 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -47.187 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -543.971710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.971710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.236857 (E_RNA) where: Base-Base interactions energy: -399.650 where: short stacking energy: -144.271 Base-Backbone interact. energy: -0.552 local terms energy: -144.034731 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -40.697 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: 6 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -578.126439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.126439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.303232 (E_RNA) where: Base-Base interactions energy: -427.816 where: short stacking energy: -167.521 Base-Backbone interact. energy: -0.002 local terms energy: -150.484363 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -19.804 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -48.573 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: 7, replica: 4 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -533.386897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.386897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.907230 (E_RNA) where: Base-Base interactions energy: -387.669 where: short stacking energy: -150.182 Base-Backbone interact. energy: -0.089 local terms energy: -148.149843 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -42.920 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: 8, replica: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -539.838476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.838476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.835848 (E_RNA) where: Base-Base interactions energy: -393.612 where: short stacking energy: -143.048 Base-Backbone interact. energy: 0.315 local terms energy: -147.539073 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -40.299 Dist. restrs. and SS energy: 0.997 (S_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: 79 Temperature: 1.300000 Total energy: -473.756090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.756090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.970478 (E_RNA) where: Base-Base interactions energy: -358.930 where: short stacking energy: -127.375 Base-Backbone interact. energy: 6.062 local terms energy: -123.102349 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -36.685 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -514.964174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.964174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.905991 (E_RNA) where: Base-Base interactions energy: -381.607 where: short stacking energy: -142.112 Base-Backbone interact. energy: -0.368 local terms energy: -134.931321 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -37.422 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: 3 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -602.416317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.416317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.634138 (E_RNA) where: Base-Base interactions energy: -443.255 where: short stacking energy: -169.896 Base-Backbone interact. energy: -0.046 local terms energy: -159.797739 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -28.249 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -595.649554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.649554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.918769 (E_RNA) where: Base-Base interactions energy: -435.160 where: short stacking energy: -167.260 Base-Backbone interact. energy: -0.010 local terms energy: -161.104969 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -48.191 Dist. restrs. and SS energy: 0.269 (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: 5 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -592.195903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.195903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.402803 (E_RNA) where: Base-Base interactions energy: -435.141 where: short stacking energy: -168.754 Base-Backbone interact. energy: -0.001 local terms energy: -157.260844 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -48.709 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: 9 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -564.843514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.843514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.333841 (E_RNA) where: Base-Base interactions energy: -408.702 where: short stacking energy: -145.836 Base-Backbone interact. energy: -0.301 local terms energy: -156.330726 where: bonds (distance) C4'-P energy: -29.148 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -43.854 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: 5, replica: 6 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -573.219578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.219578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.466402 (E_RNA) where: Base-Base interactions energy: -432.715 where: short stacking energy: -163.025 Base-Backbone interact. energy: -0.044 local terms energy: -141.630154 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -15.795 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.923 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -519.622197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.622197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.602206 (E_RNA) where: Base-Base interactions energy: -381.888 where: short stacking energy: -150.274 Base-Backbone interact. energy: 2.942 local terms energy: -141.656277 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -40.497 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: 7, replica: 4 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -502.686340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.686340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.300390 (E_RNA) where: Base-Base interactions energy: -362.723 where: short stacking energy: -138.306 Base-Backbone interact. energy: -0.658 local terms energy: -145.919199 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -42.056 Dist. restrs. and SS energy: 6.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -517.814061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.814061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.309296 (E_RNA) where: Base-Base interactions energy: -396.529 where: short stacking energy: -147.549 Base-Backbone interact. energy: -1.282 local terms energy: -120.498420 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -40.503 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: 9, replica: 2 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -507.846450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.846450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.697678 (E_RNA) where: Base-Base interactions energy: -385.443 where: short stacking energy: -140.610 Base-Backbone interact. energy: 3.590 local terms energy: -128.844521 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -39.102 Dist. restrs. and SS energy: 2.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -470.873220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.873220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.836046 (E_RNA) where: Base-Base interactions energy: -357.025 where: short stacking energy: -134.165 Base-Backbone interact. energy: 1.134 local terms energy: -120.944576 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -37.176 Dist. restrs. and SS energy: 5.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -610.078252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.078252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.219289 (E_RNA) where: Base-Base interactions energy: -446.477 where: short stacking energy: -175.264 Base-Backbone interact. energy: -0.001 local terms energy: -163.741508 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -50.853 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: 7 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -600.597186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.597186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.887420 (E_RNA) where: Base-Base interactions energy: -441.786 where: short stacking energy: -171.101 Base-Backbone interact. energy: -0.004 local terms energy: -159.097441 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -51.163 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: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -589.624870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.624870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.175887 (E_RNA) where: Base-Base interactions energy: -436.402 where: short stacking energy: -168.386 Base-Backbone interact. energy: -0.001 local terms energy: -153.773067 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -50.653 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: 4, replica: 6 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -593.634848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.634848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.724908 (E_RNA) where: Base-Base interactions energy: -434.120 where: short stacking energy: -165.049 Base-Backbone interact. energy: -0.280 local terms energy: -159.325085 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -49.853 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: 5, replica: 9 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -569.253078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.253078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.705668 (E_RNA) where: Base-Base interactions energy: -418.569 where: short stacking energy: -159.124 Base-Backbone interact. energy: -0.326 local terms energy: -150.810985 where: bonds (distance) C4'-P energy: -31.003 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -46.075 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: 6, replica: 4 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -544.404767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.404767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.324013 (E_RNA) where: Base-Base interactions energy: -400.456 where: short stacking energy: -151.040 Base-Backbone interact. energy: -0.297 local terms energy: -144.571318 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -32.462 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -41.791 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: 7, replica: 1 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -517.792232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.792232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.551979 (E_RNA) where: Base-Base interactions energy: -377.425 where: short stacking energy: -139.037 Base-Backbone interact. energy: 0.705 local terms energy: -141.831719 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -40.697 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: 8, replica: 10 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -528.662794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.662794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.350781 (E_RNA) where: Base-Base interactions energy: -385.763 where: short stacking energy: -138.449 Base-Backbone interact. energy: -0.807 local terms energy: -142.780712 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -41.048 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: 9, replica: 2 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -503.439180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.439180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.266315 (E_RNA) where: Base-Base interactions energy: -359.812 where: short stacking energy: -131.852 Base-Backbone interact. energy: -0.306 local terms energy: -145.148674 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -38.889 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: 8 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -451.147133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.147133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.914842 (E_RNA) where: Base-Base interactions energy: -331.262 where: short stacking energy: -126.653 Base-Backbone interact. energy: 0.362 local terms energy: -125.015015 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -41.642 Dist. restrs. and SS energy: 4.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -602.746889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.746889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.975127 (E_RNA) where: Base-Base interactions energy: -430.540 where: short stacking energy: -164.516 Base-Backbone interact. energy: -0.157 local terms energy: -172.278484 where: bonds (distance) C4'-P energy: -33.135 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -49.717 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: 3 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -604.993992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.993992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.147282 (E_RNA) where: Base-Base interactions energy: -441.655 where: short stacking energy: -169.705 Base-Backbone interact. energy: 0.979 local terms energy: -164.471476 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -52.141 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -595.185947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.185947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.336450 (E_RNA) where: Base-Base interactions energy: -436.742 where: short stacking energy: -165.491 Base-Backbone interact. energy: -0.548 local terms energy: -158.045887 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -594.551664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.551664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.722885 (E_RNA) where: Base-Base interactions energy: -443.471 where: short stacking energy: -168.893 Base-Backbone interact. energy: -0.078 local terms energy: -151.174658 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -49.591 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: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -557.164638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.164638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.666821 (E_RNA) where: Base-Base interactions energy: -412.389 where: short stacking energy: -157.274 Base-Backbone interact. energy: -0.646 local terms energy: -144.631932 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -45.059 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: 6, replica: 9 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -565.098793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.098793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.433727 (E_RNA) where: Base-Base interactions energy: -410.519 where: short stacking energy: -150.030 Base-Backbone interact. energy: -0.254 local terms energy: -154.660364 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -45.963 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: 10 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -522.605310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.605310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.899674 (E_RNA) where: Base-Base interactions energy: -377.951 where: short stacking energy: -152.313 Base-Backbone interact. energy: 0.791 local terms energy: -147.739174 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -38.947 Dist. restrs. and SS energy: 2.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -502.340380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.340380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.795864 (E_RNA) where: Base-Base interactions energy: -373.881 where: short stacking energy: -135.911 Base-Backbone interact. energy: 1.425 local terms energy: -131.340714 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -22.838 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -36.377 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: 9, replica: 8 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -481.441993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.441993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.514887 (E_RNA) where: Base-Base interactions energy: -358.638 where: short stacking energy: -132.168 Base-Backbone interact. energy: 0.011 local terms energy: -123.887330 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -20.672 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -35.080 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: 10, replica: 2 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -474.273024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.273024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.759731 (E_RNA) where: Base-Base interactions energy: -350.303 where: short stacking energy: -125.601 Base-Backbone interact. energy: 0.779 local terms energy: -126.235880 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -40.869 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -602.859122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.859122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.876359 (E_RNA) where: Base-Base interactions energy: -438.707 where: short stacking energy: -169.669 Base-Backbone interact. energy: -0.001 local terms energy: -164.281003 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -36.603 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -47.605 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -589.113873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.113873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.214613 (E_RNA) where: Base-Base interactions energy: -438.412 where: short stacking energy: -165.306 Base-Backbone interact. energy: -0.181 local terms energy: -150.621795 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -48.937 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: 83 Temperature: 1.000000 Total energy: -603.534621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.534621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.647368 (E_RNA) where: Base-Base interactions energy: -440.213 where: short stacking energy: -172.184 Base-Backbone interact. energy: -0.615 local terms energy: -162.818785 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -35.432 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -50.893 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: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -589.964735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.964735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.117674 (E_RNA) where: Base-Base interactions energy: -434.491 where: short stacking energy: -169.135 Base-Backbone interact. energy: -0.002 local terms energy: -155.625081 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -563.359641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.359641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.580766 (E_RNA) where: Base-Base interactions energy: -420.547 where: short stacking energy: -159.734 Base-Backbone interact. energy: 1.875 local terms energy: -144.908689 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -43.074 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: 6, replica: 9 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -567.705939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.705939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.186148 (E_RNA) where: Base-Base interactions energy: -418.815 where: short stacking energy: -160.309 Base-Backbone interact. energy: -0.332 local terms energy: -149.039639 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -44.472 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -531.238658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.238658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.912914 (E_RNA) where: Base-Base interactions energy: -401.538 where: short stacking energy: -147.410 Base-Backbone interact. energy: -1.593 local terms energy: -128.782156 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -40.526 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: 8, replica: 1 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -511.394043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.394043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.278202 (E_RNA) where: Base-Base interactions energy: -372.307 where: short stacking energy: -136.321 Base-Backbone interact. energy: -0.358 local terms energy: -139.613551 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -24.441 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -38.812 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: 9, replica: 8 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -476.623118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.623118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.509985 (E_RNA) where: Base-Base interactions energy: -355.696 where: short stacking energy: -128.922 Base-Backbone interact. energy: 0.134 local terms energy: -123.947980 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -22.349 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -37.147 Dist. restrs. and SS energy: 2.887 (S_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: 83 Temperature: 1.350000 Total energy: -479.742340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.742340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.768907 (E_RNA) where: Base-Base interactions energy: -365.983 where: short stacking energy: -131.617 Base-Backbone interact. energy: -0.730 local terms energy: -114.055921 where: bonds (distance) C4'-P energy: -15.951 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -39.411 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: 1, replica: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -605.828862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.828862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.895484 (E_RNA) where: Base-Base interactions energy: -440.751 where: short stacking energy: -173.313 Base-Backbone interact. energy: -0.046 local terms energy: -165.098535 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -591.197590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.197590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.316013 (E_RNA) where: Base-Base interactions energy: -432.072 where: short stacking energy: -162.837 Base-Backbone interact. energy: -0.028 local terms energy: -159.216727 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -31.670 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -49.003 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -594.415875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.415875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.492799 (E_RNA) where: Base-Base interactions energy: -441.971 where: short stacking energy: -172.981 Base-Backbone interact. energy: -0.314 local terms energy: -152.207996 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -48.592 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: 3 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -585.239050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.239050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.659919 (E_RNA) where: Base-Base interactions energy: -426.406 where: short stacking energy: -162.861 Base-Backbone interact. energy: -0.006 local terms energy: -159.247602 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -50.634 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -559.645327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.645327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.985312 (E_RNA) where: Base-Base interactions energy: -414.982 where: short stacking energy: -152.502 Base-Backbone interact. energy: -0.239 local terms energy: -144.764436 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -45.951 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: 6, replica: 4 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -545.309463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.309463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.636431 (E_RNA) where: Base-Base interactions energy: -411.871 where: short stacking energy: -150.355 Base-Backbone interact. energy: 0.041 local terms energy: -133.806547 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -22.773 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -41.200 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: 7, replica: 10 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -526.941067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.941067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.630781 (E_RNA) where: Base-Base interactions energy: -394.499 where: short stacking energy: -140.355 Base-Backbone interact. energy: 1.786 local terms energy: -134.917629 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -39.914 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -512.286423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.286423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.147298 (E_RNA) where: Base-Base interactions energy: -384.925 where: short stacking energy: -142.236 Base-Backbone interact. energy: -2.079 local terms energy: -126.143013 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -38.601 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -500.318464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.318464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.206833 (E_RNA) where: Base-Base interactions energy: -373.673 where: short stacking energy: -137.132 Base-Backbone interact. energy: -0.454 local terms energy: -130.080004 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -39.296 Dist. restrs. and SS energy: 3.888 (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: 2 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -488.913497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.913497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.896864 (E_RNA) where: Base-Base interactions energy: -371.284 where: short stacking energy: -138.065 Base-Backbone interact. energy: 3.665 local terms energy: -122.277684 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -21.001 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -38.613 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: 1, replica: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -605.006423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.006423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.336518 (E_RNA) where: Base-Base interactions energy: -443.386 where: short stacking energy: -174.516 Base-Backbone interact. energy: -0.002 local terms energy: -161.948522 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -32.522 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -50.351 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: 7 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -596.545354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.545354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.940380 (E_RNA) where: Base-Base interactions energy: -443.839 where: short stacking energy: -171.763 Base-Backbone interact. energy: -0.009 local terms energy: -153.092738 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -604.267146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.267146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.434169 (E_RNA) where: Base-Base interactions energy: -439.414 where: short stacking energy: -171.820 Base-Backbone interact. energy: -0.156 local terms energy: -164.864263 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -51.949 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -580.044475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.044475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.285232 (E_RNA) where: Base-Base interactions energy: -421.714 where: short stacking energy: -159.739 Base-Backbone interact. energy: -0.025 local terms energy: -159.470520 where: bonds (distance) C4'-P energy: -29.681 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -569.362801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.362801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.890486 (E_RNA) where: Base-Base interactions energy: -416.582 where: short stacking energy: -155.475 Base-Backbone interact. energy: -0.343 local terms energy: -152.965130 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -45.398 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -555.619113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.619113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.878269 (E_RNA) where: Base-Base interactions energy: -417.459 where: short stacking energy: -156.453 Base-Backbone interact. energy: -0.445 local terms energy: -137.974324 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -45.144 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: 7, replica: 10 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -518.776122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.776122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.741463 (E_RNA) where: Base-Base interactions energy: -387.103 where: short stacking energy: -145.810 Base-Backbone interact. energy: -1.073 local terms energy: -131.565334 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -39.891 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: 8, replica: 1 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -519.606984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.606984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.978763 (E_RNA) where: Base-Base interactions energy: -385.744 where: short stacking energy: -140.810 Base-Backbone interact. energy: 6.131 local terms energy: -141.365960 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -40.352 Dist. restrs. and SS energy: 1.372 (S_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: -486.445697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.445697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.637411 (E_RNA) where: Base-Base interactions energy: -364.464 where: short stacking energy: -133.563 Base-Backbone interact. energy: 0.667 local terms energy: -123.840519 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -22.399 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -33.765 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: 2 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -477.103206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.103206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.532195 (E_RNA) where: Base-Base interactions energy: -358.912 where: short stacking energy: -130.779 Base-Backbone interact. energy: 2.030 local terms energy: -123.650030 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -16.925 flat angles C4'-P-C4' energy: -22.904 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -38.111 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: 1, replica: 7 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -600.493502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.493502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.831304 (E_RNA) where: Base-Base interactions energy: -438.552 where: short stacking energy: -169.894 Base-Backbone interact. energy: -0.166 local terms energy: -162.113535 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -49.311 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: 2, replica: 6 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -597.833663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.833663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.313330 (E_RNA) where: Base-Base interactions energy: -439.930 where: short stacking energy: -171.777 Base-Backbone interact. energy: -0.000 local terms energy: -158.383350 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -600.772398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.772398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.568791 (E_RNA) where: Base-Base interactions energy: -434.526 where: short stacking energy: -176.055 Base-Backbone interact. energy: -0.242 local terms energy: -166.800928 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -27.964 tors. eta vs tors. theta energy: -52.015 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: 3 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -585.373361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.373361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.546137 (E_RNA) where: Base-Base interactions energy: -431.796 where: short stacking energy: -165.208 Base-Backbone interact. energy: -0.303 local terms energy: -153.447204 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -555.800928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.800928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.006843 (E_RNA) where: Base-Base interactions energy: -412.619 where: short stacking energy: -152.625 Base-Backbone interact. energy: -0.577 local terms energy: -142.810861 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -42.993 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -566.110182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.110182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.691218 (E_RNA) where: Base-Base interactions energy: -412.667 where: short stacking energy: -152.147 Base-Backbone interact. energy: -0.199 local terms energy: -153.825325 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -35.153 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -45.615 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: 10 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -524.343151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.343151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.242553 (E_RNA) where: Base-Base interactions energy: -381.892 where: short stacking energy: -144.236 Base-Backbone interact. energy: 1.388 local terms energy: -144.738301 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -41.410 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: 8, replica: 1 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -515.957385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.957385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.826723 (E_RNA) where: Base-Base interactions energy: -368.167 where: short stacking energy: -137.015 Base-Backbone interact. energy: 0.142 local terms energy: -151.801885 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -31.374 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -41.846 Dist. restrs. and SS energy: 3.869 (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: 2 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -482.778215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.778215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.555445 (E_RNA) where: Base-Base interactions energy: -356.666 where: short stacking energy: -135.363 Base-Backbone interact. energy: -0.009 local terms energy: -127.880145 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -40.305 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -481.660827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.660827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.444934 (E_RNA) where: Base-Base interactions energy: -370.507 where: short stacking energy: -137.017 Base-Backbone interact. energy: 0.308 local terms energy: -115.246202 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -18.814 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -33.364 Dist. restrs. and SS energy: 3.784 (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: 7 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -596.406461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.406461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.527826 (E_RNA) where: Base-Base interactions energy: -437.407 where: short stacking energy: -168.478 Base-Backbone interact. energy: -0.042 local terms energy: -159.079185 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -28.769 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -602.632307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.632307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.115899 (E_RNA) where: Base-Base interactions energy: -437.076 where: short stacking energy: -172.285 Base-Backbone interact. energy: -0.000 local terms energy: -166.039328 where: bonds (distance) C4'-P energy: -30.421 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -52.079 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: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -592.891208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.891208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.171348 (E_RNA) where: Base-Base interactions energy: -432.161 where: short stacking energy: -171.168 Base-Backbone interact. energy: -0.002 local terms energy: -161.008737 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -50.715 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: 4, replica: 4 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -575.145754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.145754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.310771 (E_RNA) where: Base-Base interactions energy: -416.618 where: short stacking energy: -162.009 Base-Backbone interact. energy: 0.253 local terms energy: -159.946140 where: bonds (distance) C4'-P energy: -29.275 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -43.414 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -572.805295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.805295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.236941 (E_RNA) where: Base-Base interactions energy: -426.111 where: short stacking energy: -163.060 Base-Backbone interact. energy: -0.005 local terms energy: -147.120028 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -44.975 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -544.013995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.013995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.544265 (E_RNA) where: Base-Base interactions energy: -411.641 where: short stacking energy: -154.049 Base-Backbone interact. energy: 1.514 local terms energy: -134.417204 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -41.944 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: 9 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -564.242699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.242699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.855651 (E_RNA) where: Base-Base interactions energy: -409.685 where: short stacking energy: -154.291 Base-Backbone interact. energy: -0.083 local terms energy: -155.087109 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -48.578 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: 1 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -508.342037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.342037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.518196 (E_RNA) where: Base-Base interactions energy: -374.565 where: short stacking energy: -141.032 Base-Backbone interact. energy: -1.531 local terms energy: -135.422343 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -40.843 Dist. restrs. and SS energy: 3.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -485.007778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.007778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.842176 (E_RNA) where: Base-Base interactions energy: -366.108 where: short stacking energy: -131.679 Base-Backbone interact. energy: 0.140 local terms energy: -120.874561 where: bonds (distance) C4'-P energy: -14.510 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -34.794 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: 87 Temperature: 1.350000 Total energy: -483.662606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.662606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.669559 (E_RNA) where: Base-Base interactions energy: -363.603 where: short stacking energy: -132.623 Base-Backbone interact. energy: -0.027 local terms energy: -123.040336 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -38.253 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: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -603.926185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.926185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.012687 (E_RNA) where: Base-Base interactions energy: -434.569 where: short stacking energy: -168.136 Base-Backbone interact. energy: -0.239 local terms energy: -169.204535 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -51.994 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: 7 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -592.294857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.294857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.569973 (E_RNA) where: Base-Base interactions energy: -433.063 where: short stacking energy: -165.564 Base-Backbone interact. energy: -0.157 local terms energy: -160.074629 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -50.393 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -596.962191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.962191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.136219 (E_RNA) where: Base-Base interactions energy: -433.775 where: short stacking energy: -168.726 Base-Backbone interact. energy: -0.001 local terms energy: -163.360320 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -34.935 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -48.761 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: 4, replica: 4 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -575.177703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.177703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.370172 (E_RNA) where: Base-Base interactions energy: -428.016 where: short stacking energy: -160.901 Base-Backbone interact. energy: -0.284 local terms energy: -147.069657 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -46.693 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: 5, replica: 3 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -577.159201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.159201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.388494 (E_RNA) where: Base-Base interactions energy: -435.939 where: short stacking energy: -171.045 Base-Backbone interact. energy: -0.001 local terms energy: -141.448979 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -45.394 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: 6, replica: 10 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -535.602023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.602023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.192667 (E_RNA) where: Base-Base interactions energy: -393.112 where: short stacking energy: -147.443 Base-Backbone interact. energy: -0.184 local terms energy: -142.897230 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -40.862 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: 1 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -510.002260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.002260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.727284 (E_RNA) where: Base-Base interactions energy: -374.203 where: short stacking energy: -136.017 Base-Backbone interact. energy: 1.588 local terms energy: -142.112910 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -39.358 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: 8, replica: 9 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -551.458995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.458995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.557825 (E_RNA) where: Base-Base interactions energy: -418.757 where: short stacking energy: -157.477 Base-Backbone interact. energy: -0.007 local terms energy: -132.793609 where: bonds (distance) C4'-P energy: -15.872 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -49.244 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: 9, replica: 8 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -505.438160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.438160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.946708 (E_RNA) where: Base-Base interactions energy: -374.655 where: short stacking energy: -140.845 Base-Backbone interact. energy: -0.056 local terms energy: -133.235807 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -38.495 Dist. restrs. and SS energy: 2.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -464.140516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.140516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.513151 (E_RNA) where: Base-Base interactions energy: -348.857 where: short stacking energy: -130.070 Base-Backbone interact. energy: -0.135 local terms energy: -119.520718 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -10.573 tors. eta vs tors. theta energy: -39.356 Dist. restrs. and SS energy: 4.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -609.505563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.505563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.862527 (E_RNA) where: Base-Base interactions energy: -444.066 where: short stacking energy: -174.357 Base-Backbone interact. energy: -0.003 local terms energy: -165.793577 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -36.632 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -50.750 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: 2, replica: 5 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -597.825435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.825435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.388005 (E_RNA) where: Base-Base interactions energy: -434.775 where: short stacking energy: -165.464 Base-Backbone interact. energy: -0.000 local terms energy: -163.612746 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -50.123 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: 7 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -585.039543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.039543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.214799 (E_RNA) where: Base-Base interactions energy: -436.670 where: short stacking energy: -169.164 Base-Backbone interact. energy: -0.001 local terms energy: -149.176224 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -585.475988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.475988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.884793 (E_RNA) where: Base-Base interactions energy: -436.393 where: short stacking energy: -166.560 Base-Backbone interact. energy: -0.006 local terms energy: -149.486634 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -564.142951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.142951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.295652 (E_RNA) where: Base-Base interactions energy: -413.145 where: short stacking energy: -154.202 Base-Backbone interact. energy: -0.575 local terms energy: -150.576393 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -45.740 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: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -541.017988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.017988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.937910 (E_RNA) where: Base-Base interactions energy: -401.540 where: short stacking energy: -148.210 Base-Backbone interact. energy: 0.427 local terms energy: -140.824735 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -40.437 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: 7, replica: 1 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -525.169677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.169677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.676374 (E_RNA) where: Base-Base interactions energy: -390.539 where: short stacking energy: -137.516 Base-Backbone interact. energy: -0.816 local terms energy: -134.321975 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -38.151 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: 8 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -503.153005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.153005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.710350 (E_RNA) where: Base-Base interactions energy: -375.452 where: short stacking energy: -137.060 Base-Backbone interact. energy: 1.514 local terms energy: -130.772886 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -36.580 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: 9, replica: 9 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -554.511001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.511001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.006740 (E_RNA) where: Base-Base interactions energy: -409.346 where: short stacking energy: -157.300 Base-Backbone interact. energy: -0.001 local terms energy: -145.659452 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -28.190 tors. eta vs tors. theta energy: -46.993 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: 10, replica: 2 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -477.368967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.368967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.584482 (E_RNA) where: Base-Base interactions energy: -364.691 where: short stacking energy: -132.387 Base-Backbone interact. energy: -0.292 local terms energy: -113.601061 where: bonds (distance) C4'-P energy: -14.213 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -32.031 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -611.640609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.640609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.784315 (E_RNA) where: Base-Base interactions energy: -436.333 where: short stacking energy: -167.424 Base-Backbone interact. energy: -0.123 local terms energy: -175.328593 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -32.613 flat angles C4'-P-C4' energy: -36.291 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -51.980 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -598.472670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.472670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.795641 (E_RNA) where: Base-Base interactions energy: -430.389 where: short stacking energy: -170.325 Base-Backbone interact. energy: -0.865 local terms energy: -167.542088 where: bonds (distance) C4'-P energy: -31.969 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -50.331 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: 3 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -576.994308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.994308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.110610 (E_RNA) where: Base-Base interactions energy: -422.562 where: short stacking energy: -160.328 Base-Backbone interact. energy: -0.003 local terms energy: -154.545714 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -48.058 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: 4, replica: 7 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -588.006385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.006385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.335573 (E_RNA) where: Base-Base interactions energy: -430.135 where: short stacking energy: -167.004 Base-Backbone interact. energy: -0.239 local terms energy: -157.961130 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -28.244 tors. eta vs tors. theta energy: -50.018 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: 10 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -549.396520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.396520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.918982 (E_RNA) where: Base-Base interactions energy: -396.465 where: short stacking energy: -156.800 Base-Backbone interact. energy: -0.160 local terms energy: -154.293238 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -40.640 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -561.447893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.447893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.686298 (E_RNA) where: Base-Base interactions energy: -411.952 where: short stacking energy: -150.795 Base-Backbone interact. energy: -0.279 local terms energy: -149.455130 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -47.752 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: 7, replica: 1 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -522.995533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.995533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.764339 (E_RNA) where: Base-Base interactions energy: -386.402 where: short stacking energy: -138.958 Base-Backbone interact. energy: 0.475 local terms energy: -137.837501 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -42.991 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: 8, replica: 8 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -491.424652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.424652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.659199 (E_RNA) where: Base-Base interactions energy: -362.678 where: short stacking energy: -140.846 Base-Backbone interact. energy: 1.785 local terms energy: -134.044066 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -35.100 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.278 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -531.401388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.401388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.599976 (E_RNA) where: Base-Base interactions energy: -411.182 where: short stacking energy: -157.103 Base-Backbone interact. energy: -0.001 local terms energy: -120.416757 where: bonds (distance) C4'-P energy: -10.877 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -45.804 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: 10, replica: 2 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -443.934724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.934724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.361990 (E_RNA) where: Base-Base interactions energy: -319.753 where: short stacking energy: -120.214 Base-Backbone interact. energy: 0.046 local terms energy: -130.655528 where: bonds (distance) C4'-P energy: -32.457 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -35.091 Dist. restrs. and SS energy: 6.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -609.592601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.592601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.814328 (E_RNA) where: Base-Base interactions energy: -442.638 where: short stacking energy: -170.642 Base-Backbone interact. energy: -0.001 local terms energy: -167.175420 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -31.170 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -51.020 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: 3 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -587.327342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.327342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.657385 (E_RNA) where: Base-Base interactions energy: -433.278 where: short stacking energy: -167.407 Base-Backbone interact. energy: -0.002 local terms energy: -154.473489 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -594.597193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.597193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.896013 (E_RNA) where: Base-Base interactions energy: -440.376 where: short stacking energy: -168.830 Base-Backbone interact. energy: -0.651 local terms energy: -153.869342 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -50.246 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: 7 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -588.620301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.620301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.042514 (E_RNA) where: Base-Base interactions energy: -428.623 where: short stacking energy: -165.235 Base-Backbone interact. energy: -0.000 local terms energy: -160.419485 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -48.353 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: 10 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -547.111503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.111503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.554076 (E_RNA) where: Base-Base interactions energy: -404.957 where: short stacking energy: -153.831 Base-Backbone interact. energy: -0.436 local terms energy: -142.161210 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -41.841 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -551.547784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.547784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.894076 (E_RNA) where: Base-Base interactions energy: -403.470 where: short stacking energy: -151.616 Base-Backbone interact. energy: -0.093 local terms energy: -148.330854 where: bonds (distance) C4'-P energy: -29.305 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -50.671 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: 1 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -527.384628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.384628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.327832 (E_RNA) where: Base-Base interactions energy: -394.616 where: short stacking energy: -137.956 Base-Backbone interact. energy: 1.791 local terms energy: -135.502684 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -39.809 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -557.883464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.883464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.226501 (E_RNA) where: Base-Base interactions energy: -413.178 where: short stacking energy: -160.462 Base-Backbone interact. energy: -0.001 local terms energy: -145.047143 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -47.761 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: 9, replica: 8 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -506.074641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.074641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.952677 (E_RNA) where: Base-Base interactions energy: -370.254 where: short stacking energy: -140.465 Base-Backbone interact. energy: 0.234 local terms energy: -137.932627 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -40.285 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: 10, replica: 2 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -449.558957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.558957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.291233 (E_RNA) where: Base-Base interactions energy: -331.679 where: short stacking energy: -118.671 Base-Backbone interact. energy: 0.312 local terms energy: -121.923357 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -33.956 Dist. restrs. and SS energy: 3.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -615.317058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.317058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.710777 (E_RNA) where: Base-Base interactions energy: -443.369 where: short stacking energy: -171.290 Base-Backbone interact. energy: -0.001 local terms energy: -172.341620 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -35.292 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -51.789 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -589.321464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.321464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.536914 (E_RNA) where: Base-Base interactions energy: -434.090 where: short stacking energy: -163.784 Base-Backbone interact. energy: -0.020 local terms energy: -155.989242 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -52.549 Dist. restrs. and SS energy: 0.215 (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: 5 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -593.806410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.806410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.184769 (E_RNA) where: Base-Base interactions energy: -431.251 where: short stacking energy: -168.024 Base-Backbone interact. energy: -0.001 local terms energy: -162.932558 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -32.745 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -50.478 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: 7 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -583.120757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.120757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.439527 (E_RNA) where: Base-Base interactions energy: -431.800 where: short stacking energy: -164.927 Base-Backbone interact. energy: -0.001 local terms energy: -151.638718 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -48.723 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: 5, replica: 4 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -563.626561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.626561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.730144 (E_RNA) where: Base-Base interactions energy: -409.303 where: short stacking energy: -152.346 Base-Backbone interact. energy: -0.055 local terms energy: -154.371884 where: bonds (distance) C4'-P energy: -30.104 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -538.947701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.947701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.706893 (E_RNA) where: Base-Base interactions energy: -389.817 where: short stacking energy: -148.411 Base-Backbone interact. energy: -0.783 local terms energy: -150.106642 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -42.104 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -572.117328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.117328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.589506 (E_RNA) where: Base-Base interactions energy: -422.383 where: short stacking energy: -159.952 Base-Backbone interact. energy: -0.172 local terms energy: -150.034056 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -46.924 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -519.782362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.782362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.829633 (E_RNA) where: Base-Base interactions energy: -391.149 where: short stacking energy: -147.655 Base-Backbone interact. energy: 1.846 local terms energy: -131.526915 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -39.380 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -509.097043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.097043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.351599 (E_RNA) where: Base-Base interactions energy: -382.482 where: short stacking energy: -137.112 Base-Backbone interact. energy: -0.124 local terms energy: -128.745213 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -38.200 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -458.964417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.964417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.807007 (E_RNA) where: Base-Base interactions energy: -337.595 where: short stacking energy: -124.522 Base-Backbone interact. energy: -0.214 local terms energy: -124.998487 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -34.459 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: 1, replica: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -601.726422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.726422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.905754 (E_RNA) where: Base-Base interactions energy: -439.712 where: short stacking energy: -166.518 Base-Backbone interact. energy: -0.001 local terms energy: -162.192922 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -48.038 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -592.722287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.722287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.301513 (E_RNA) where: Base-Base interactions energy: -432.988 where: short stacking energy: -165.412 Base-Backbone interact. energy: -0.004 local terms energy: -160.310132 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -31.635 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -49.451 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: 3, replica: 3 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -589.310615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.310615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.634575 (E_RNA) where: Base-Base interactions energy: -435.776 where: short stacking energy: -166.903 Base-Backbone interact. energy: -0.001 local terms energy: -155.214443 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -51.361 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.357 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -566.547984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.547984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.912212 (E_RNA) where: Base-Base interactions energy: -422.532 where: short stacking energy: -161.207 Base-Backbone interact. energy: 0.011 local terms energy: -144.390999 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -47.215 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: 7 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -568.848563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.848563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.026321 (E_RNA) where: Base-Base interactions energy: -432.067 where: short stacking energy: -162.289 Base-Backbone interact. energy: -0.217 local terms energy: -136.742574 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -21.888 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -47.753 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: 6, replica: 9 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -558.703321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.703321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.854577 (E_RNA) where: Base-Base interactions energy: -418.748 where: short stacking energy: -159.048 Base-Backbone interact. energy: -0.057 local terms energy: -140.049489 where: bonds (distance) C4'-P energy: -16.589 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -48.701 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: 7, replica: 10 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -521.886673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.886673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.153102 (E_RNA) where: Base-Base interactions energy: -391.251 where: short stacking energy: -147.032 Base-Backbone interact. energy: 2.226 local terms energy: -134.127946 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -39.738 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -536.501453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.501453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.862095 (E_RNA) where: Base-Base interactions energy: -397.197 where: short stacking energy: -151.401 Base-Backbone interact. energy: 0.253 local terms energy: -139.918390 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -38.426 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: 8 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -499.325450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.325450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.740112 (E_RNA) where: Base-Base interactions energy: -367.135 where: short stacking energy: -134.893 Base-Backbone interact. energy: 0.208 local terms energy: -133.813475 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -38.157 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -483.906664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.906664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.493572 (E_RNA) where: Base-Base interactions energy: -371.224 where: short stacking energy: -134.495 Base-Backbone interact. energy: 3.168 local terms energy: -116.437225 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -35.596 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: 1, replica: 5 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -605.332402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.332402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.388758 (E_RNA) where: Base-Base interactions energy: -446.466 where: short stacking energy: -168.009 Base-Backbone interact. energy: -0.002 local terms energy: -158.920639 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -50.674 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: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -607.834112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.834112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.028183 (E_RNA) where: Base-Base interactions energy: -432.951 where: short stacking energy: -168.217 Base-Backbone interact. energy: -0.041 local terms energy: -175.035475 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -36.729 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -51.652 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: 3 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -589.458463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.458463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.050808 (E_RNA) where: Base-Base interactions energy: -435.504 where: short stacking energy: -169.205 Base-Backbone interact. energy: -0.223 local terms energy: -155.307461 where: bonds (distance) C4'-P energy: -27.938 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -51.014 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -569.535769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.535769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.031828 (E_RNA) where: Base-Base interactions energy: -410.346 where: short stacking energy: -152.013 Base-Backbone interact. energy: -0.006 local terms energy: -159.679194 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -46.099 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -578.168268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.168268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.745001 (E_RNA) where: Base-Base interactions energy: -423.243 where: short stacking energy: -164.841 Base-Backbone interact. energy: -0.000 local terms energy: -155.501458 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -49.677 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: 7 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -573.883419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.883419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.144779 (E_RNA) where: Base-Base interactions energy: -419.959 where: short stacking energy: -156.450 Base-Backbone interact. energy: -0.027 local terms energy: -154.159751 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -48.014 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: 10 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -521.813330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.813330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.411475 (E_RNA) where: Base-Base interactions energy: -385.731 where: short stacking energy: -134.060 Base-Backbone interact. energy: 2.979 local terms energy: -139.659708 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -39.780 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: 1 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -521.525558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.525558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.621932 (E_RNA) where: Base-Base interactions energy: -382.019 where: short stacking energy: -142.528 Base-Backbone interact. energy: 0.392 local terms energy: -140.995841 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -40.057 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: 9, replica: 2 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -484.077758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.077758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.281056 (E_RNA) where: Base-Base interactions energy: -371.392 where: short stacking energy: -144.000 Base-Backbone interact. energy: 0.088 local terms energy: -115.909720 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -16.725 flat angles C4'-P-C4' energy: -23.201 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -38.414 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.932 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -486.378089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.378089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.305508 (E_RNA) where: Base-Base interactions energy: -355.556 where: short stacking energy: -125.695 Base-Backbone interact. energy: 0.656 local terms energy: -134.406282 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -43.424 Dist. restrs. and SS energy: 2.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -602.254354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.254354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.440719 (E_RNA) where: Base-Base interactions energy: -442.123 where: short stacking energy: -171.894 Base-Backbone interact. energy: -0.635 local terms energy: -159.683160 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -50.487 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: 3 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -593.988772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.988772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.681684 (E_RNA) where: Base-Base interactions energy: -427.853 where: short stacking energy: -168.716 Base-Backbone interact. energy: -0.004 local terms energy: -168.297439 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -27.396 tors. eta vs tors. theta energy: -50.208 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.473 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -586.902998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.902998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.434118 (E_RNA) where: Base-Base interactions energy: -422.040 where: short stacking energy: -162.963 Base-Backbone interact. energy: -0.006 local terms energy: -165.387705 where: bonds (distance) C4'-P energy: -28.349 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -34.816 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -49.181 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: 9 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -585.104001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.104001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.462105 (E_RNA) where: Base-Base interactions energy: -428.454 where: short stacking energy: -164.070 Base-Backbone interact. energy: -0.001 local terms energy: -157.007430 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -47.589 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: 4 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -565.157178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.157178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.573365 (E_RNA) where: Base-Base interactions energy: -425.846 where: short stacking energy: -165.984 Base-Backbone interact. energy: -0.129 local terms energy: -139.598295 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -16.943 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -48.221 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: 7 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -564.820666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.820666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.374845 (E_RNA) where: Base-Base interactions energy: -418.577 where: short stacking energy: -160.361 Base-Backbone interact. energy: -0.012 local terms energy: -146.785930 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -47.947 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -516.761740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.761740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.445079 (E_RNA) where: Base-Base interactions energy: -384.434 where: short stacking energy: -141.909 Base-Backbone interact. energy: 0.014 local terms energy: -133.025005 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -36.099 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: 95 Temperature: 1.250000 Total energy: -521.047477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.047477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.841192 (E_RNA) where: Base-Base interactions energy: -378.319 where: short stacking energy: -144.034 Base-Backbone interact. energy: -0.388 local terms energy: -143.133995 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -38.328 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -497.416159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.416159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.937740 (E_RNA) where: Base-Base interactions energy: -366.302 where: short stacking energy: -135.096 Base-Backbone interact. energy: -0.298 local terms energy: -132.337656 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -36.171 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -495.073918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.073918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.958904 (E_RNA) where: Base-Base interactions energy: -376.722 where: short stacking energy: -141.420 Base-Backbone interact. energy: 3.592 local terms energy: -125.753583 where: bonds (distance) C4'-P energy: -11.902 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -39.029 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -612.536831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.536831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.580402 (E_RNA) where: Base-Base interactions energy: -447.402 where: short stacking energy: -172.973 Base-Backbone interact. energy: -0.001 local terms energy: -165.841325 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -32.667 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -592.795026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.795026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.994314 (E_RNA) where: Base-Base interactions energy: -433.061 where: short stacking energy: -164.991 Base-Backbone interact. energy: -0.043 local terms energy: -159.891212 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -49.458 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: 6 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -594.071224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.071224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.496127 (E_RNA) where: Base-Base interactions energy: -433.019 where: short stacking energy: -168.295 Base-Backbone interact. energy: -0.002 local terms energy: -161.474634 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -28.250 tors. eta vs tors. theta energy: -50.696 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: 4, replica: 9 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -589.697825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.697825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.844228 (E_RNA) where: Base-Base interactions energy: -429.813 where: short stacking energy: -168.272 Base-Backbone interact. energy: -0.172 local terms energy: -159.859634 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -51.557 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -564.211375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.211375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.563964 (E_RNA) where: Base-Base interactions energy: -414.664 where: short stacking energy: -157.062 Base-Backbone interact. energy: -0.006 local terms energy: -149.893967 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -555.600129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.600129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.265104 (E_RNA) where: Base-Base interactions energy: -411.394 where: short stacking energy: -157.793 Base-Backbone interact. energy: -0.766 local terms energy: -144.105273 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -43.088 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: 1 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -536.475994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.475994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.403955 (E_RNA) where: Base-Base interactions energy: -400.544 where: short stacking energy: -146.294 Base-Backbone interact. energy: -0.374 local terms energy: -136.486100 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -40.563 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: 8, replica: 10 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -501.363726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.363726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.047773 (E_RNA) where: Base-Base interactions energy: -376.883 where: short stacking energy: -139.919 Base-Backbone interact. energy: -2.256 local terms energy: -123.908960 where: bonds (distance) C4'-P energy: -11.123 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -33.847 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: 9, replica: 2 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -484.208646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.208646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.795076 (E_RNA) where: Base-Base interactions energy: -366.935 where: short stacking energy: -129.536 Base-Backbone interact. energy: 1.201 local terms energy: -119.061300 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -37.339 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: 10, replica: 8 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -504.041375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.041375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.247698 (E_RNA) where: Base-Base interactions energy: -387.160 where: short stacking energy: -143.661 Base-Backbone interact. energy: -0.063 local terms energy: -117.709762 where: bonds (distance) C4'-P energy: -17.412 bonds (distance) P-C4' energy: -17.584 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -42.692 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -605.267884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.267884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.500926 (E_RNA) where: Base-Base interactions energy: -434.096 where: short stacking energy: -163.372 Base-Backbone interact. energy: -0.001 local terms energy: -171.911524 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -606.820799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.820799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.999069 (E_RNA) where: Base-Base interactions energy: -437.018 where: short stacking energy: -167.171 Base-Backbone interact. energy: -0.001 local terms energy: -169.980408 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -32.140 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -49.768 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: 5 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -583.950714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.950714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.430452 (E_RNA) where: Base-Base interactions energy: -441.103 where: short stacking energy: -169.783 Base-Backbone interact. energy: -0.487 local terms energy: -142.840612 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -50.574 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -586.623067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.623067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.116730 (E_RNA) where: Base-Base interactions energy: -429.866 where: short stacking energy: -161.798 Base-Backbone interact. energy: -0.001 local terms energy: -157.250199 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -578.774679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.774679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.243233 (E_RNA) where: Base-Base interactions energy: -428.195 where: short stacking energy: -168.366 Base-Backbone interact. energy: -0.045 local terms energy: -151.502391 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -48.962 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -535.707775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.707775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.247910 (E_RNA) where: Base-Base interactions energy: -392.686 where: short stacking energy: -145.666 Base-Backbone interact. energy: -0.672 local terms energy: -142.889308 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -41.475 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: 7, replica: 4 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -560.347080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.347080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.403893 (E_RNA) where: Base-Base interactions energy: -426.731 where: short stacking energy: -162.382 Base-Backbone interact. energy: -0.009 local terms energy: -133.663698 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -49.708 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: 8, replica: 2 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -492.863278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.863278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.336378 (E_RNA) where: Base-Base interactions energy: -371.139 where: short stacking energy: -140.380 Base-Backbone interact. energy: -0.180 local terms energy: -123.017425 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -21.651 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -36.097 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -495.756598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.756598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.363373 (E_RNA) where: Base-Base interactions energy: -359.891 where: short stacking energy: -127.133 Base-Backbone interact. energy: -1.187 local terms energy: -137.285661 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -22.464 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -38.694 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -509.786626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.786626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.401451 (E_RNA) where: Base-Base interactions energy: -384.855 where: short stacking energy: -135.391 Base-Backbone interact. energy: -1.208 local terms energy: -125.368871 where: bonds (distance) C4'-P energy: -13.375 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -40.260 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.030 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -605.626054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.626054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.734091 (E_RNA) where: Base-Base interactions energy: -435.032 where: short stacking energy: -166.574 Base-Backbone interact. energy: -0.000 local terms energy: -170.701936 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -32.011 flat angles C4'-P-C4' energy: -35.889 flat angles P-C4'-P energy: -29.213 tors. eta vs tors. theta energy: -48.907 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: 2, replica: 3 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -599.963884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.963884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.347331 (E_RNA) where: Base-Base interactions energy: -432.361 where: short stacking energy: -170.791 Base-Backbone interact. energy: -0.279 local terms energy: -167.706567 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -35.625 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -51.713 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: 9 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -594.158806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.158806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.397610 (E_RNA) where: Base-Base interactions energy: -431.171 where: short stacking energy: -165.604 Base-Backbone interact. energy: -0.003 local terms energy: -163.223483 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -49.948 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: 5 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -587.384546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.384546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.099547 (E_RNA) where: Base-Base interactions energy: -429.284 where: short stacking energy: -165.991 Base-Backbone interact. energy: -0.001 local terms energy: -158.814945 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -572.804829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.804829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.391465 (E_RNA) where: Base-Base interactions energy: -423.686 where: short stacking energy: -160.886 Base-Backbone interact. energy: -0.045 local terms energy: -150.057669 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -47.594 Dist. restrs. and SS energy: 0.587 (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: 1 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -530.363865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.363865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.541309 (E_RNA) where: Base-Base interactions energy: -396.519 where: short stacking energy: -142.957 Base-Backbone interact. energy: 0.618 local terms energy: -134.641247 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -39.876 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: 7, replica: 2 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -489.320601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.320601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.289827 (E_RNA) where: Base-Base interactions energy: -344.895 where: short stacking energy: -127.727 Base-Backbone interact. energy: -0.914 local terms energy: -146.480915 where: bonds (distance) C4'-P energy: -32.022 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -35.825 Dist. restrs. and SS energy: 2.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -544.461887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.461887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.656921 (E_RNA) where: Base-Base interactions energy: -412.934 where: short stacking energy: -153.919 Base-Backbone interact. energy: -0.057 local terms energy: -131.894051 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -45.068 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -515.838729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.838729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.509716 (E_RNA) where: Base-Base interactions energy: -392.998 where: short stacking energy: -146.805 Base-Backbone interact. energy: 0.138 local terms energy: -124.896931 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -41.026 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.248 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -456.839206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.839206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.493250 (E_RNA) where: Base-Base interactions energy: -327.786 where: short stacking energy: -116.296 Base-Backbone interact. energy: -0.223 local terms energy: -131.484001 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -39.071 Dist. restrs. and SS energy: 2.654 (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: 6 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -596.148516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.148516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.398380 (E_RNA) where: Base-Base interactions energy: -436.154 where: short stacking energy: -166.868 Base-Backbone interact. energy: -0.178 local terms energy: -160.065906 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -604.047383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.047383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.698443 (E_RNA) where: Base-Base interactions energy: -440.413 where: short stacking energy: -169.203 Base-Backbone interact. energy: -0.000 local terms energy: -164.284791 where: bonds (distance) C4'-P energy: -31.940 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -51.136 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: 3, replica: 3 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -591.798910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.798910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.928928 (E_RNA) where: Base-Base interactions energy: -433.578 where: short stacking energy: -168.276 Base-Backbone interact. energy: -0.005 local terms energy: -158.346056 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -36.595 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -50.904 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -584.455014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.455014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.637676 (E_RNA) where: Base-Base interactions energy: -424.836 where: short stacking energy: -162.756 Base-Backbone interact. energy: -0.005 local terms energy: -159.797219 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -583.920875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.920875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.273153 (E_RNA) where: Base-Base interactions energy: -429.395 where: short stacking energy: -164.139 Base-Backbone interact. energy: -0.320 local terms energy: -154.557679 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -46.686 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: 1 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -538.875306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.875306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.587638 (E_RNA) where: Base-Base interactions energy: -398.397 where: short stacking energy: -151.946 Base-Backbone interact. energy: -0.941 local terms energy: -140.249833 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -40.985 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -488.293628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.293628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.598931 (E_RNA) where: Base-Base interactions energy: -365.322 where: short stacking energy: -137.172 Base-Backbone interact. energy: -0.401 local terms energy: -124.876625 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -35.797 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: 8, replica: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -532.364681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.364681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.554272 (E_RNA) where: Base-Base interactions energy: -399.250 where: short stacking energy: -148.662 Base-Backbone interact. energy: 1.146 local terms energy: -135.450103 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -42.406 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: 4 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -534.538152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.538152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.191313 (E_RNA) where: Base-Base interactions energy: -405.806 where: short stacking energy: -154.031 Base-Backbone interact. energy: -0.294 local terms energy: -129.090590 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -22.227 flat angles P-C4'-P energy: -8.162 tors. eta vs tors. theta energy: -47.281 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -442.019068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.019068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.307304 (E_RNA) where: Base-Base interactions energy: -335.389 where: short stacking energy: -120.414 Base-Backbone interact. energy: 2.047 local terms energy: -112.964743 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -18.353 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -33.850 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: 9 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -606.225805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.225805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.407762 (E_RNA) where: Base-Base interactions energy: -440.018 where: short stacking energy: -173.883 Base-Backbone interact. energy: -0.257 local terms energy: -166.133061 where: bonds (distance) C4'-P energy: -29.126 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -52.220 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: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -594.210146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.210146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.395468 (E_RNA) where: Base-Base interactions energy: -430.896 where: short stacking energy: -165.562 Base-Backbone interact. energy: -0.056 local terms energy: -163.443843 where: bonds (distance) C4'-P energy: -29.676 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -589.318947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.318947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.634031 (E_RNA) where: Base-Base interactions energy: -427.871 where: short stacking energy: -166.296 Base-Backbone interact. energy: -0.040 local terms energy: -161.723145 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -49.460 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: 4, replica: 7 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -576.377415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.377415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.573841 (E_RNA) where: Base-Base interactions energy: -428.396 where: short stacking energy: -166.397 Base-Backbone interact. energy: -0.000 local terms energy: -148.177373 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -47.081 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: 5, replica: 5 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -572.114999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.114999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.526689 (E_RNA) where: Base-Base interactions energy: -420.701 where: short stacking energy: -158.365 Base-Backbone interact. energy: -0.000 local terms energy: -151.825252 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -47.104 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: 6, replica: 1 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -533.589648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.589648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.168589 (E_RNA) where: Base-Base interactions energy: -393.676 where: short stacking energy: -148.943 Base-Backbone interact. energy: -1.188 local terms energy: -139.304629 where: bonds (distance) C4'-P energy: -13.315 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -39.359 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: 8 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -550.494816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.494816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.894829 (E_RNA) where: Base-Base interactions energy: -407.440 where: short stacking energy: -145.716 Base-Backbone interact. energy: -0.273 local terms energy: -143.181501 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -41.621 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: 8, replica: 2 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -475.100515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.100515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.362541 (E_RNA) where: Base-Base interactions energy: -353.266 where: short stacking energy: -124.711 Base-Backbone interact. energy: -0.326 local terms energy: -123.035330 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -32.437 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -538.699273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.699273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.982608 (E_RNA) where: Base-Base interactions energy: -408.456 where: short stacking energy: -155.998 Base-Backbone interact. energy: -0.215 local terms energy: -130.311677 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -19.366 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -46.482 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -452.646728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.646728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.480644 (E_RNA) where: Base-Base interactions energy: -343.064 where: short stacking energy: -127.136 Base-Backbone interact. energy: -1.275 local terms energy: -111.141788 where: bonds (distance) C4'-P energy: -8.687 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -38.165 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: 9 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -606.375142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.375142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.461946 (E_RNA) where: Base-Base interactions energy: -444.610 where: short stacking energy: -169.949 Base-Backbone interact. energy: -0.124 local terms energy: -161.727333 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -34.778 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -50.738 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: 6 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -605.263069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.263069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.519562 (E_RNA) where: Base-Base interactions energy: -439.881 where: short stacking energy: -173.163 Base-Backbone interact. energy: -0.399 local terms energy: -165.239226 where: bonds (distance) C4'-P energy: -30.543 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -48.892 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: 101 Temperature: 1.000000 Total energy: -594.663659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.663659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.977561 (E_RNA) where: Base-Base interactions energy: -436.794 where: short stacking energy: -169.442 Base-Backbone interact. energy: -0.588 local terms energy: -157.596539 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -48.116 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: 101 Temperature: 1.050000 Total energy: -583.309630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.309630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.680156 (E_RNA) where: Base-Base interactions energy: -432.982 where: short stacking energy: -163.203 Base-Backbone interact. energy: -0.159 local terms energy: -150.539155 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -49.390 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: 7 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -577.157682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.157682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.347477 (E_RNA) where: Base-Base interactions energy: -425.635 where: short stacking energy: -168.428 Base-Backbone interact. energy: -0.005 local terms energy: -153.859081 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 1.190 (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: 8 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -555.735570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.735570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.054508 (E_RNA) where: Base-Base interactions energy: -410.438 where: short stacking energy: -154.691 Base-Backbone interact. energy: -1.575 local terms energy: -144.041606 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -45.649 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: 1 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -529.948404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.948404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.346494 (E_RNA) where: Base-Base interactions energy: -401.080 where: short stacking energy: -143.429 Base-Backbone interact. energy: -0.251 local terms energy: -129.015831 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -40.312 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -553.363319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.363319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.962827 (E_RNA) where: Base-Base interactions energy: -404.272 where: short stacking energy: -159.155 Base-Backbone interact. energy: -0.251 local terms energy: -149.439717 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -46.543 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: 9, replica: 2 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -479.343567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.343567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.064169 (E_RNA) where: Base-Base interactions energy: -365.645 where: short stacking energy: -135.441 Base-Backbone interact. energy: 0.402 local terms energy: -118.821591 where: bonds (distance) C4'-P energy: -14.704 bonds (distance) P-C4' energy: -17.718 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -39.952 Dist. restrs. and SS energy: 4.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -499.461152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.461152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.455026 (E_RNA) where: Base-Base interactions energy: -374.586 where: short stacking energy: -133.430 Base-Backbone interact. energy: -0.377 local terms energy: -126.491988 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -37.667 Dist. restrs. and SS energy: 1.994 (S_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: 102 Temperature: 0.900000 Total energy: -602.459667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.459667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.534950 (E_RNA) where: Base-Base interactions energy: -439.454 where: short stacking energy: -170.625 Base-Backbone interact. energy: -0.239 local terms energy: -162.842008 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -29.010 tors. eta vs tors. theta energy: -51.394 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -600.274790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.274790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.512603 (E_RNA) where: Base-Base interactions energy: -439.176 where: short stacking energy: -169.094 Base-Backbone interact. energy: -0.003 local terms energy: -161.333516 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -51.840 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: 5 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -585.343373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.343373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.828474 (E_RNA) where: Base-Base interactions energy: -437.511 where: short stacking energy: -170.822 Base-Backbone interact. energy: -0.046 local terms energy: -148.271966 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -45.917 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -586.570141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.570141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.720957 (E_RNA) where: Base-Base interactions energy: -429.072 where: short stacking energy: -164.397 Base-Backbone interact. energy: -0.001 local terms energy: -157.647977 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -49.219 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: 5, replica: 7 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -568.111241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.111241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.564841 (E_RNA) where: Base-Base interactions energy: -428.681 where: short stacking energy: -166.695 Base-Backbone interact. energy: -0.165 local terms energy: -140.833843 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -48.033 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -548.490001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.490001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.718430 (E_RNA) where: Base-Base interactions energy: -416.508 where: short stacking energy: -153.208 Base-Backbone interact. energy: 0.911 local terms energy: -133.122153 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -19.423 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -42.837 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: 7, replica: 4 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -555.384728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.384728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.083657 (E_RNA) where: Base-Base interactions energy: -404.716 where: short stacking energy: -150.390 Base-Backbone interact. energy: -0.019 local terms energy: -151.348266 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -33.524 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -46.772 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -531.788224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.788224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.272317 (E_RNA) where: Base-Base interactions energy: -395.123 where: short stacking energy: -151.322 Base-Backbone interact. energy: 4.512 local terms energy: -142.661681 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -38.869 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: 10 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -504.175433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.175433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.495267 (E_RNA) where: Base-Base interactions energy: -381.670 where: short stacking energy: -136.607 Base-Backbone interact. energy: 1.649 local terms energy: -131.474670 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -37.963 Dist. restrs. and SS energy: 7.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -484.154627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.154627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.770343 (E_RNA) where: Base-Base interactions energy: -366.228 where: short stacking energy: -135.581 Base-Backbone interact. energy: 2.189 local terms energy: -120.731709 where: bonds (distance) C4'-P energy: -13.325 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -37.864 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: 1, replica: 9 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -606.214606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.214606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.283659 (E_RNA) where: Base-Base interactions energy: -442.649 where: short stacking energy: -169.496 Base-Backbone interact. energy: -0.001 local terms energy: -163.633731 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -34.677 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -50.351 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -596.118269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.118269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.357867 (E_RNA) where: Base-Base interactions energy: -439.151 where: short stacking energy: -167.341 Base-Backbone interact. energy: -0.001 local terms energy: -157.205329 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -592.041993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.041993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.764410 (E_RNA) where: Base-Base interactions energy: -427.610 where: short stacking energy: -166.965 Base-Backbone interact. energy: -0.003 local terms energy: -165.151475 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -51.176 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: 7 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -570.854508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.854508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.071856 (E_RNA) where: Base-Base interactions energy: -428.197 where: short stacking energy: -161.712 Base-Backbone interact. energy: -0.004 local terms energy: -142.870886 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -44.722 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: 3 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -570.771621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.771621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.025143 (E_RNA) where: Base-Base interactions energy: -419.097 where: short stacking energy: -163.281 Base-Backbone interact. energy: -0.122 local terms energy: -151.836076 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -48.150 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -567.401560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.401560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.648852 (E_RNA) where: Base-Base interactions energy: -417.358 where: short stacking energy: -160.535 Base-Backbone interact. energy: -0.001 local terms energy: -150.290129 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -47.161 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: 7, replica: 8 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -526.019426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.019426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.979935 (E_RNA) where: Base-Base interactions energy: -385.978 where: short stacking energy: -148.343 Base-Backbone interact. energy: -0.217 local terms energy: -140.785358 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -41.091 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: 1 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -510.460354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.460354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.636200 (E_RNA) where: Base-Base interactions energy: -383.297 where: short stacking energy: -139.769 Base-Backbone interact. energy: 0.616 local terms energy: -128.955060 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -40.751 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: 9, replica: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -494.275111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.275111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.008217 (E_RNA) where: Base-Base interactions energy: -367.949 where: short stacking energy: -135.000 Base-Backbone interact. energy: 0.405 local terms energy: -128.463525 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -37.774 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -485.152765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.152765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.347996 (E_RNA) where: Base-Base interactions energy: -367.924 where: short stacking energy: -131.356 Base-Backbone interact. energy: -0.424 local terms energy: -119.999855 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -37.187 Dist. restrs. and SS energy: 3.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -603.976278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.976278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.084347 (E_RNA) where: Base-Base interactions energy: -437.733 where: short stacking energy: -166.877 Base-Backbone interact. energy: -0.001 local terms energy: -166.350080 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -32.229 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -49.148 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: 2, replica: 5 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -616.350052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.350052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.474719 (E_RNA) where: Base-Base interactions energy: -443.947 where: short stacking energy: -171.976 Base-Backbone interact. energy: -0.041 local terms energy: -172.487002 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -35.316 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -51.839 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -593.270170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.270170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.500736 (E_RNA) where: Base-Base interactions energy: -439.568 where: short stacking energy: -163.607 Base-Backbone interact. energy: -0.058 local terms energy: -153.875067 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -49.677 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: 7 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -570.968757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.968757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.486251 (E_RNA) where: Base-Base interactions energy: -414.578 where: short stacking energy: -155.570 Base-Backbone interact. energy: -0.364 local terms energy: -156.543713 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -47.715 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -572.320184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.320184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.554085 (E_RNA) where: Base-Base interactions energy: -424.206 where: short stacking energy: -167.932 Base-Backbone interact. energy: -0.128 local terms energy: -149.145926 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -48.590 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -564.905093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.905093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.344615 (E_RNA) where: Base-Base interactions energy: -416.582 where: short stacking energy: -163.768 Base-Backbone interact. energy: 1.046 local terms energy: -149.808302 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -47.759 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: 7, replica: 1 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -526.524150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.524150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.985377 (E_RNA) where: Base-Base interactions energy: -381.523 where: short stacking energy: -142.280 Base-Backbone interact. energy: -0.539 local terms energy: -144.922976 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -39.471 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: 8 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -531.881365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.881365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.638898 (E_RNA) where: Base-Base interactions energy: -384.495 where: short stacking energy: -145.165 Base-Backbone interact. energy: -0.245 local terms energy: -147.899663 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -44.017 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: 9, replica: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -484.886720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.886720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.047424 (E_RNA) where: Base-Base interactions energy: -369.726 where: short stacking energy: -136.004 Base-Backbone interact. energy: 2.544 local terms energy: -119.865588 where: bonds (distance) C4'-P energy: -14.249 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -37.411 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: 10, replica: 2 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -473.106445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.106445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.026905 (E_RNA) where: Base-Base interactions energy: -351.796 where: short stacking energy: -136.456 Base-Backbone interact. energy: -0.941 local terms energy: -123.289969 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -22.016 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -35.795 Dist. restrs. and SS energy: 2.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -606.424823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.424823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.859618 (E_RNA) where: Base-Base interactions energy: -442.646 where: short stacking energy: -168.280 Base-Backbone interact. energy: -0.001 local terms energy: -164.211962 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -603.341749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.341749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.604670 (E_RNA) where: Base-Base interactions energy: -434.721 where: short stacking energy: -169.638 Base-Backbone interact. energy: -0.001 local terms energy: -168.881887 where: bonds (distance) C4'-P energy: -28.779 bonds (distance) P-C4' energy: -34.122 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -51.903 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -592.732205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.732205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.950555 (E_RNA) where: Base-Base interactions energy: -434.064 where: short stacking energy: -168.456 Base-Backbone interact. energy: -0.042 local terms energy: -158.845288 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -26.059 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -582.281170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.281170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.356786 (E_RNA) where: Base-Base interactions energy: -424.402 where: short stacking energy: -162.974 Base-Backbone interact. energy: -0.005 local terms energy: -157.949573 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -50.074 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: 7 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -566.591199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.591199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.524223 (E_RNA) where: Base-Base interactions energy: -422.628 where: short stacking energy: -164.413 Base-Backbone interact. energy: -0.002 local terms energy: -144.894035 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: 0.933 (S_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: 105 Temperature: 1.150000 Total energy: -533.933964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.933964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.322013 (E_RNA) where: Base-Base interactions energy: -393.485 where: short stacking energy: -144.407 Base-Backbone interact. energy: 8.874 local terms energy: -149.711229 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -40.286 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -556.952437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.952437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.047620 (E_RNA) where: Base-Base interactions energy: -401.647 where: short stacking energy: -149.083 Base-Backbone interact. energy: -0.000 local terms energy: -155.400129 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -47.873 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: 8, replica: 10 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -514.444544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.444544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.641170 (E_RNA) where: Base-Base interactions energy: -380.718 where: short stacking energy: -140.543 Base-Backbone interact. energy: -1.527 local terms energy: -133.396019 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -40.399 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: 8 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -506.735647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.735647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.241522 (E_RNA) where: Base-Base interactions energy: -369.383 where: short stacking energy: -134.128 Base-Backbone interact. energy: 0.676 local terms energy: -139.534503 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -42.013 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -482.959571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.959571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.372388 (E_RNA) where: Base-Base interactions energy: -363.684 where: short stacking energy: -136.545 Base-Backbone interact. energy: 0.143 local terms energy: -122.830930 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -17.557 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -38.295 Dist. restrs. and SS energy: 3.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -607.040094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.040094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.526161 (E_RNA) where: Base-Base interactions energy: -441.163 where: short stacking energy: -172.669 Base-Backbone interact. energy: -0.003 local terms energy: -166.360049 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -48.825 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: 9 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -595.739651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.739651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.069737 (E_RNA) where: Base-Base interactions energy: -439.631 where: short stacking energy: -170.133 Base-Backbone interact. energy: -0.001 local terms energy: -156.437884 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -599.894177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.894177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.232234 (E_RNA) where: Base-Base interactions energy: -430.823 where: short stacking energy: -166.865 Base-Backbone interact. energy: -0.165 local terms energy: -169.245172 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -30.718 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -26.884 tors. eta vs tors. theta energy: -50.585 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: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -586.484148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.484148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.885746 (E_RNA) where: Base-Base interactions energy: -439.149 where: short stacking energy: -167.616 Base-Backbone interact. energy: -0.134 local terms energy: -147.603065 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -48.061 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: 5, replica: 1 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -541.168556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.168556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.509400 (E_RNA) where: Base-Base interactions energy: -393.782 where: short stacking energy: -144.232 Base-Backbone interact. energy: -0.365 local terms energy: -147.362615 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -41.322 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -569.355781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.355781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.926859 (E_RNA) where: Base-Base interactions energy: -421.813 where: short stacking energy: -165.335 Base-Backbone interact. energy: -0.001 local terms energy: -148.211195 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -519.643341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.643341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.120174 (E_RNA) where: Base-Base interactions energy: -391.805 where: short stacking energy: -144.232 Base-Backbone interact. energy: -0.312 local terms energy: -128.003590 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -37.810 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: 3 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -566.999221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.999221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.733808 (E_RNA) where: Base-Base interactions energy: -404.975 where: short stacking energy: -160.259 Base-Backbone interact. energy: 1.672 local terms energy: -164.430781 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -50.787 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: 9, replica: 2 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -497.565525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.565525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.450209 (E_RNA) where: Base-Base interactions energy: -378.772 where: short stacking energy: -139.894 Base-Backbone interact. energy: 1.143 local terms energy: -121.822011 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -19.880 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -35.991 Dist. restrs. and SS energy: 1.885 (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: 8 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -491.788746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.788746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.002033 (E_RNA) where: Base-Base interactions energy: -367.183 where: short stacking energy: -134.412 Base-Backbone interact. energy: -0.011 local terms energy: -126.121301 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -38.500 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -607.977693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.977693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.247915 (E_RNA) where: Base-Base interactions energy: -438.578 where: short stacking energy: -170.419 Base-Backbone interact. energy: -0.042 local terms energy: -169.628032 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -35.016 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -48.558 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: 4 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -597.891061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.891061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.155097 (E_RNA) where: Base-Base interactions energy: -434.308 where: short stacking energy: -165.747 Base-Backbone interact. energy: -0.043 local terms energy: -163.804396 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -591.758837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.758837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.423752 (E_RNA) where: Base-Base interactions energy: -433.477 where: short stacking energy: -167.267 Base-Backbone interact. energy: -0.122 local terms energy: -158.824627 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -49.572 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: 4, replica: 5 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -583.284938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.284938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.481815 (E_RNA) where: Base-Base interactions energy: -427.771 where: short stacking energy: -161.008 Base-Backbone interact. energy: -0.282 local terms energy: -155.429475 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -50.893 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: 5, replica: 1 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -532.148998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.148998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.515816 (E_RNA) where: Base-Base interactions energy: -397.409 where: short stacking energy: -144.940 Base-Backbone interact. energy: -0.184 local terms energy: -134.922308 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -39.611 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: 7 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -566.592891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.592891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.284695 (E_RNA) where: Base-Base interactions energy: -422.541 where: short stacking energy: -166.593 Base-Backbone interact. energy: -0.041 local terms energy: -144.774011 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -513.640992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.640992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.401479 (E_RNA) where: Base-Base interactions energy: -381.403 where: short stacking energy: -139.827 Base-Backbone interact. energy: -0.283 local terms energy: -132.714786 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -35.721 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: 8, replica: 3 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -559.908797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.908797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.507822 (E_RNA) where: Base-Base interactions energy: -413.945 where: short stacking energy: -164.974 Base-Backbone interact. energy: -0.002 local terms energy: -146.561221 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -488.108433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.108433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.721527 (E_RNA) where: Base-Base interactions energy: -373.685 where: short stacking energy: -138.011 Base-Backbone interact. energy: -0.736 local terms energy: -116.300931 where: bonds (distance) C4'-P energy: -15.329 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -35.956 Dist. restrs. and SS energy: 2.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -487.446390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.446390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.045061 (E_RNA) where: Base-Base interactions energy: -366.188 where: short stacking energy: -134.444 Base-Backbone interact. energy: -0.055 local terms energy: -123.801786 where: bonds (distance) C4'-P energy: -13.020 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -38.632 Dist. restrs. and SS energy: 2.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -602.984111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.984111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.347089 (E_RNA) where: Base-Base interactions energy: -443.934 where: short stacking energy: -170.885 Base-Backbone interact. energy: -0.005 local terms energy: -159.408172 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -601.866177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.866177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.676271 (E_RNA) where: Base-Base interactions energy: -438.116 where: short stacking energy: -172.693 Base-Backbone interact. energy: -0.001 local terms energy: -164.559598 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -47.937 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: 3, replica: 9 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -587.324200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.324200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.501499 (E_RNA) where: Base-Base interactions energy: -434.888 where: short stacking energy: -167.742 Base-Backbone interact. energy: -0.123 local terms energy: -152.490134 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -585.955055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.955055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.174627 (E_RNA) where: Base-Base interactions energy: -421.810 where: short stacking energy: -161.126 Base-Backbone interact. energy: -0.011 local terms energy: -164.353995 where: bonds (distance) C4'-P energy: -33.173 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -49.543 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: 5, replica: 7 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -576.144676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.144676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.309823 (E_RNA) where: Base-Base interactions energy: -427.317 where: short stacking energy: -165.863 Base-Backbone interact. energy: -0.001 local terms energy: -149.412085 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -48.645 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -538.776483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.776483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.728285 (E_RNA) where: Base-Base interactions energy: -399.341 where: short stacking energy: -145.453 Base-Backbone interact. energy: -0.818 local terms energy: -139.569303 where: bonds (distance) C4'-P energy: -11.793 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -35.345 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -41.837 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: 3 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -568.483646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.483646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.804914 (E_RNA) where: Base-Base interactions energy: -410.353 where: short stacking energy: -150.113 Base-Backbone interact. energy: -0.283 local terms energy: -158.169379 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -47.968 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: 8, replica: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -515.118851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.118851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.355056 (E_RNA) where: Base-Base interactions energy: -387.859 where: short stacking energy: -136.214 Base-Backbone interact. energy: -1.132 local terms energy: -126.364003 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -15.480 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -39.562 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: 9, replica: 8 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -511.839226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.839226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.274980 (E_RNA) where: Base-Base interactions energy: -384.319 where: short stacking energy: -146.584 Base-Backbone interact. energy: -0.031 local terms energy: -127.925769 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -22.949 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -39.665 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: 10, replica: 2 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -459.907424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.907424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.009851 (E_RNA) where: Base-Base interactions energy: -344.559 where: short stacking energy: -122.749 Base-Backbone interact. energy: 1.918 local terms energy: -119.369215 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -19.448 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: -33.149 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -597.880945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.880945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.296296 (E_RNA) where: Base-Base interactions energy: -439.031 where: short stacking energy: -170.684 Base-Backbone interact. energy: -0.012 local terms energy: -159.253648 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -49.109 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: 109 Temperature: 0.950000 Total energy: -596.272895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.272895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.489935 (E_RNA) where: Base-Base interactions energy: -435.177 where: short stacking energy: -165.776 Base-Backbone interact. energy: -0.001 local terms energy: -161.311675 where: bonds (distance) C4'-P energy: -33.155 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -48.976 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: 6 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -598.374262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.374262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.539142 (E_RNA) where: Base-Base interactions energy: -434.247 where: short stacking energy: -163.465 Base-Backbone interact. energy: -0.001 local terms energy: -164.291016 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -51.386 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -587.640225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.640225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.883591 (E_RNA) where: Base-Base interactions energy: -433.320 where: short stacking energy: -166.977 Base-Backbone interact. energy: -0.159 local terms energy: -154.404583 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -48.930 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: 7 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -580.185813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.185813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.484010 (E_RNA) where: Base-Base interactions energy: -426.471 where: short stacking energy: -163.646 Base-Backbone interact. energy: -0.002 local terms energy: -154.173905 where: bonds (distance) C4'-P energy: -27.537 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -50.767 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -577.683369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.683369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.050734 (E_RNA) where: Base-Base interactions energy: -418.444 where: short stacking energy: -166.134 Base-Backbone interact. energy: -0.003 local terms energy: -159.806434 where: bonds (distance) C4'-P energy: -30.129 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -52.374 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -516.815818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.815818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.147153 (E_RNA) where: Base-Base interactions energy: -384.954 where: short stacking energy: -142.784 Base-Backbone interact. energy: -1.354 local terms energy: -132.839118 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -38.954 Dist. restrs. and SS energy: 2.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -550.284789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.284789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.880435 (E_RNA) where: Base-Base interactions energy: -407.122 where: short stacking energy: -152.879 Base-Backbone interact. energy: -0.170 local terms energy: -143.588311 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -49.374 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: 9, replica: 10 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -509.793978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.793978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.960449 (E_RNA) where: Base-Base interactions energy: -379.355 where: short stacking energy: -143.963 Base-Backbone interact. energy: -0.386 local terms energy: -132.219741 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -39.262 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: 10, replica: 2 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -434.566525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.566525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.618894 (E_RNA) where: Base-Base interactions energy: -335.001 where: short stacking energy: -123.092 Base-Backbone interact. energy: 2.579 local terms energy: -106.196762 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -17.686 flat angles C4'-P-C4' energy: -19.287 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -35.879 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: 1, replica: 4 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -601.310847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.310847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.548012 (E_RNA) where: Base-Base interactions energy: -435.612 where: short stacking energy: -165.699 Base-Backbone interact. energy: -0.122 local terms energy: -166.002443 where: bonds (distance) C4'-P energy: -30.993 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -593.976583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.976583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.484526 (E_RNA) where: Base-Base interactions energy: -434.503 where: short stacking energy: -168.325 Base-Backbone interact. energy: -0.001 local terms energy: -159.980985 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -50.524 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: 6 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -600.434910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.434910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.931624 (E_RNA) where: Base-Base interactions energy: -437.493 where: short stacking energy: -175.119 Base-Backbone interact. energy: -0.001 local terms energy: -163.437433 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -50.881 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: 4, replica: 5 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -584.359633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.359633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.672942 (E_RNA) where: Base-Base interactions energy: -428.874 where: short stacking energy: -163.659 Base-Backbone interact. energy: -0.022 local terms energy: -155.776550 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -51.251 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -577.868174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.868174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.272002 (E_RNA) where: Base-Base interactions energy: -430.743 where: short stacking energy: -163.923 Base-Backbone interact. energy: -0.042 local terms energy: -147.486968 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -48.899 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: 6, replica: 3 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -582.329128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.329128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.661699 (E_RNA) where: Base-Base interactions energy: -429.476 where: short stacking energy: -160.733 Base-Backbone interact. energy: -0.077 local terms energy: -153.107938 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -51.051 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: 8 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -566.680257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.680257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.960394 (E_RNA) where: Base-Base interactions energy: -421.360 where: short stacking energy: -165.828 Base-Backbone interact. energy: -0.023 local terms energy: -145.578067 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -14.176 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -50.790 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: 8, replica: 1 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -494.859595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.859595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.938335 (E_RNA) where: Base-Base interactions energy: -370.673 where: short stacking energy: -136.468 Base-Backbone interact. energy: 2.861 local terms energy: -128.125962 where: bonds (distance) C4'-P energy: -14.113 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -37.367 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -509.518120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.518120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.269944 (E_RNA) where: Base-Base interactions energy: -381.464 where: short stacking energy: -142.952 Base-Backbone interact. energy: -0.382 local terms energy: -132.424086 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -40.144 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: 10, replica: 2 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -452.812014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.812014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.013448 (E_RNA) where: Base-Base interactions energy: -332.870 where: short stacking energy: -124.583 Base-Backbone interact. energy: -0.881 local terms energy: -125.262028 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -34.798 Dist. restrs. and SS energy: 6.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -598.185177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.185177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.425727 (E_RNA) where: Base-Base interactions energy: -436.980 where: short stacking energy: -172.081 Base-Backbone interact. energy: -0.001 local terms energy: -162.425503 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -49.149 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.980 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -592.614070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.614070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.939076 (E_RNA) where: Base-Base interactions energy: -431.412 where: short stacking energy: -165.468 Base-Backbone interact. energy: -0.001 local terms energy: -161.525467 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -592.854323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.854323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.156440 (E_RNA) where: Base-Base interactions energy: -435.364 where: short stacking energy: -165.630 Base-Backbone interact. energy: -0.042 local terms energy: -157.751144 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -33.508 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -46.875 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: 5 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -584.866696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.866696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.256281 (E_RNA) where: Base-Base interactions energy: -427.569 where: short stacking energy: -163.257 Base-Backbone interact. energy: -0.003 local terms energy: -157.683365 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -48.237 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -573.357267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.357267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.933433 (E_RNA) where: Base-Base interactions energy: -425.028 where: short stacking energy: -169.193 Base-Backbone interact. energy: -0.124 local terms energy: -149.011298 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -18.958 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -50.753 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -579.068340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.068340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.463553 (E_RNA) where: Base-Base interactions energy: -423.269 where: short stacking energy: -161.722 Base-Backbone interact. energy: -0.001 local terms energy: -156.194419 where: bonds (distance) C4'-P energy: -28.443 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -47.475 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: 7, replica: 8 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -561.923019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.923019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.265441 (E_RNA) where: Base-Base interactions energy: -408.385 where: short stacking energy: -159.744 Base-Backbone interact. energy: -0.238 local terms energy: -153.642373 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -50.935 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: 1 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -489.324577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.324577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.040298 (E_RNA) where: Base-Base interactions energy: -375.622 where: short stacking energy: -132.822 Base-Backbone interact. energy: 3.282 local terms energy: -118.700030 where: bonds (distance) C4'-P energy: -12.286 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -35.703 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: 10 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -499.364800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.364800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.121658 (E_RNA) where: Base-Base interactions energy: -374.335 where: short stacking energy: -138.916 Base-Backbone interact. energy: 0.455 local terms energy: -129.241029 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -18.270 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -39.008 Dist. restrs. and SS energy: 3.757 (S_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: 111 Temperature: 1.350000 Total energy: -461.647470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.647470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.345000 (E_RNA) where: Base-Base interactions energy: -335.178 where: short stacking energy: -121.785 Base-Backbone interact. energy: 1.728 local terms energy: -131.894514 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -39.124 Dist. restrs. and SS energy: 3.698 (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: 6 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -602.600307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.600307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.806031 (E_RNA) where: Base-Base interactions energy: -437.337 where: short stacking energy: -170.093 Base-Backbone interact. energy: -0.002 local terms energy: -165.507257 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -594.886855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.886855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.008363 (E_RNA) where: Base-Base interactions energy: -435.193 where: short stacking energy: -169.384 Base-Backbone interact. energy: -0.008 local terms energy: -162.161666 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -29.332 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.355 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -589.427273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.427273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.686775 (E_RNA) where: Base-Base interactions energy: -436.634 where: short stacking energy: -170.309 Base-Backbone interact. energy: -0.053 local terms energy: -153.000065 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -34.728 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -49.955 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: 4, replica: 5 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -585.297601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.297601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.679264 (E_RNA) where: Base-Base interactions energy: -427.033 where: short stacking energy: -163.892 Base-Backbone interact. energy: -0.122 local terms energy: -158.523970 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -51.343 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: 5, replica: 3 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -582.963071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.963071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.224072 (E_RNA) where: Base-Base interactions energy: -424.709 where: short stacking energy: -161.059 Base-Backbone interact. energy: -0.005 local terms energy: -158.665935 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -51.782 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -582.697172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.697172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.332213 (E_RNA) where: Base-Base interactions energy: -421.621 where: short stacking energy: -165.584 Base-Backbone interact. energy: -0.634 local terms energy: -161.077679 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -48.955 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: 7, replica: 8 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -565.472295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.472295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.887161 (E_RNA) where: Base-Base interactions energy: -418.913 where: short stacking energy: -161.224 Base-Backbone interact. energy: 0.524 local terms energy: -147.497763 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -49.802 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: 8, replica: 1 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -501.588576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.588576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.245861 (E_RNA) where: Base-Base interactions energy: -384.330 where: short stacking energy: -141.366 Base-Backbone interact. energy: 0.544 local terms energy: -119.460069 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -16.824 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -36.061 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: 10 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -511.777380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.777380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.644330 (E_RNA) where: Base-Base interactions energy: -377.145 where: short stacking energy: -142.732 Base-Backbone interact. energy: 0.281 local terms energy: -135.779710 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -41.666 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -486.020284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.020284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.914024 (E_RNA) where: Base-Base interactions energy: -373.826 where: short stacking energy: -143.637 Base-Backbone interact. energy: 7.457 local terms energy: -121.545211 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -20.568 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -36.571 Dist. restrs. and SS energy: 1.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -600.573687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.573687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.739023 (E_RNA) where: Base-Base interactions energy: -442.385 where: short stacking energy: -171.752 Base-Backbone interact. energy: -0.003 local terms energy: -158.350681 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -591.244276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.244276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.519068 (E_RNA) where: Base-Base interactions energy: -426.877 where: short stacking energy: -162.685 Base-Backbone interact. energy: -0.002 local terms energy: -164.640136 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -37.025 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -49.853 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: 4 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -589.443101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.443101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.908827 (E_RNA) where: Base-Base interactions energy: -437.981 where: short stacking energy: -171.045 Base-Backbone interact. energy: -0.001 local terms energy: -153.895672 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.968 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -585.577418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.577418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.793305 (E_RNA) where: Base-Base interactions energy: -431.062 where: short stacking energy: -168.490 Base-Backbone interact. energy: -0.044 local terms energy: -154.826546 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -48.993 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -576.268353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.268353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.428997 (E_RNA) where: Base-Base interactions energy: -419.314 where: short stacking energy: -161.977 Base-Backbone interact. energy: -0.004 local terms energy: -157.111381 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -48.425 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: 6, replica: 7 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -574.192772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.192772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.567688 (E_RNA) where: Base-Base interactions energy: -414.839 where: short stacking energy: -160.358 Base-Backbone interact. energy: -0.014 local terms energy: -159.715149 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -46.966 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -563.670106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.670106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.104567 (E_RNA) where: Base-Base interactions energy: -411.797 where: short stacking energy: -161.257 Base-Backbone interact. energy: -0.010 local terms energy: -152.297729 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -50.108 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: 8, replica: 10 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -515.478210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.478210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.873383 (E_RNA) where: Base-Base interactions energy: -380.878 where: short stacking energy: -147.078 Base-Backbone interact. energy: 0.417 local terms energy: -138.412877 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -40.872 Dist. restrs. and SS energy: 3.395 (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: 1 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -483.428568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.428568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.835296 (E_RNA) where: Base-Base interactions energy: -361.410 where: short stacking energy: -126.964 Base-Backbone interact. energy: -0.472 local terms energy: -123.953670 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -12.376 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -38.086 Dist. restrs. and SS energy: 2.407 (S_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: 113 Temperature: 1.350000 Total energy: -472.258543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.258543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.389944 (E_RNA) where: Base-Base interactions energy: -352.618 where: short stacking energy: -126.464 Base-Backbone interact. energy: -0.916 local terms energy: -124.855691 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -36.105 Dist. restrs. and SS energy: 6.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -603.148476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.148476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.454238 (E_RNA) where: Base-Base interactions energy: -435.694 where: short stacking energy: -166.626 Base-Backbone interact. energy: -0.289 local terms energy: -167.470599 where: bonds (distance) C4'-P energy: -31.670 bonds (distance) P-C4' energy: -30.843 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -50.680 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: 9 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -594.366138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.366138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.582386 (E_RNA) where: Base-Base interactions energy: -432.065 where: short stacking energy: -162.710 Base-Backbone interact. energy: -0.041 local terms energy: -162.475778 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -51.172 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: 4 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -588.651512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.651512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.008522 (E_RNA) where: Base-Base interactions energy: -425.822 where: short stacking energy: -169.415 Base-Backbone interact. energy: -0.314 local terms energy: -163.141070 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -34.934 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -584.007783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.007783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.386688 (E_RNA) where: Base-Base interactions energy: -429.962 where: short stacking energy: -172.628 Base-Backbone interact. energy: -0.009 local terms energy: -154.416280 where: bonds (distance) C4'-P energy: -30.575 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -50.368 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: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -582.537718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.537718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.014692 (E_RNA) where: Base-Base interactions energy: -418.719 where: short stacking energy: -158.844 Base-Backbone interact. energy: -0.008 local terms energy: -164.287786 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -579.947147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.947147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.270062 (E_RNA) where: Base-Base interactions energy: -428.013 where: short stacking energy: -167.294 Base-Backbone interact. energy: -0.289 local terms energy: -151.967363 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -48.058 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: 7, replica: 8 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -575.480714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.480714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.968108 (E_RNA) where: Base-Base interactions energy: -425.174 where: short stacking energy: -162.073 Base-Backbone interact. energy: -0.042 local terms energy: -150.751587 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -49.072 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: 10 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -526.952792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.952792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.642479 (E_RNA) where: Base-Base interactions energy: -385.856 where: short stacking energy: -145.896 Base-Backbone interact. energy: -0.585 local terms energy: -141.201450 where: bonds (distance) C4'-P energy: -20.602 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -36.745 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -491.280856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.280856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.520884 (E_RNA) where: Base-Base interactions energy: -366.457 where: short stacking energy: -138.766 Base-Backbone interact. energy: -0.351 local terms energy: -126.712960 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -39.084 Dist. restrs. and SS energy: 2.240 (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: 1 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -471.244209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.244209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.275916 (E_RNA) where: Base-Base interactions energy: -351.778 where: short stacking energy: -136.450 Base-Backbone interact. energy: -0.365 local terms energy: -122.132749 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -37.648 Dist. restrs. and SS energy: 3.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -599.636536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.636536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.045956 (E_RNA) where: Base-Base interactions energy: -441.150 where: short stacking energy: -168.504 Base-Backbone interact. energy: -0.000 local terms energy: -158.895879 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -602.488993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.488993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.752266 (E_RNA) where: Base-Base interactions energy: -438.534 where: short stacking energy: -172.436 Base-Backbone interact. energy: -0.047 local terms energy: -164.171054 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -597.590061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.590061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.833855 (E_RNA) where: Base-Base interactions energy: -431.637 where: short stacking energy: -164.739 Base-Backbone interact. energy: -0.021 local terms energy: -166.175892 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -31.561 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -49.865 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: 5 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -587.503940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.503940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.900944 (E_RNA) where: Base-Base interactions energy: -422.616 where: short stacking energy: -164.854 Base-Backbone interact. energy: -0.018 local terms energy: -165.267447 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -51.421 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: 5, replica: 3 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -583.320356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.320356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.932858 (E_RNA) where: Base-Base interactions energy: -417.905 where: short stacking energy: -164.792 Base-Backbone interact. energy: -0.003 local terms energy: -166.024562 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -35.184 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -51.550 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: 115 Temperature: 1.150000 Total energy: -572.763214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.763214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.502049 (E_RNA) where: Base-Base interactions energy: -417.381 where: short stacking energy: -164.951 Base-Backbone interact. energy: -0.007 local terms energy: -156.113937 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -48.673 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: 7, replica: 7 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -566.147925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.147925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.373458 (E_RNA) where: Base-Base interactions energy: -421.990 where: short stacking energy: -159.300 Base-Backbone interact. energy: -0.001 local terms energy: -144.475711 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -50.841 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -513.665828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.665828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.725574 (E_RNA) where: Base-Base interactions energy: -374.591 where: short stacking energy: -134.887 Base-Backbone interact. energy: 0.074 local terms energy: -140.208612 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -35.026 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -481.327603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.327603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.479627 (E_RNA) where: Base-Base interactions energy: -357.051 where: short stacking energy: -129.762 Base-Backbone interact. energy: -0.100 local terms energy: -125.328762 where: bonds (distance) C4'-P energy: -14.730 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -37.819 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: 10, replica: 1 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -470.691184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.691184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.949463 (E_RNA) where: Base-Base interactions energy: -346.036 where: short stacking energy: -124.830 Base-Backbone interact. energy: 2.095 local terms energy: -129.008493 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -36.345 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -606.340252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.340252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.792003 (E_RNA) where: Base-Base interactions energy: -439.972 where: short stacking energy: -173.309 Base-Backbone interact. energy: -0.122 local terms energy: -166.697954 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -50.677 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: 6 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -586.798016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.798016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.880526 (E_RNA) where: Base-Base interactions energy: -431.076 where: short stacking energy: -162.710 Base-Backbone interact. energy: -0.284 local terms energy: -156.685256 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -35.825 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -51.780 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.164 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -597.213484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.213484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.376800 (E_RNA) where: Base-Base interactions energy: -433.658 where: short stacking energy: -170.918 Base-Backbone interact. energy: 0.309 local terms energy: -164.027912 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -49.532 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: 5 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -593.207655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.207655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.374261 (E_RNA) where: Base-Base interactions energy: -434.526 where: short stacking energy: -166.040 Base-Backbone interact. energy: -0.005 local terms energy: -158.843433 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -49.225 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: 5, replica: 8 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -586.951775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.951775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.142954 (E_RNA) where: Base-Base interactions energy: -426.084 where: short stacking energy: -164.807 Base-Backbone interact. energy: -0.279 local terms energy: -160.779385 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -574.775093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.775093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.847364 (E_RNA) where: Base-Base interactions energy: -423.667 where: short stacking energy: -162.537 Base-Backbone interact. energy: -0.239 local terms energy: -150.941705 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -45.261 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: 7, replica: 10 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -521.678855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.678855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.833511 (E_RNA) where: Base-Base interactions energy: -386.088 where: short stacking energy: -145.279 Base-Backbone interact. energy: -1.684 local terms energy: -136.061599 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -35.186 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -567.111795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.111795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.293041 (E_RNA) where: Base-Base interactions energy: -413.336 where: short stacking energy: -157.959 Base-Backbone interact. energy: -0.004 local terms energy: -153.952904 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -49.332 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: 9, replica: 2 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -487.039230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.039230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.348540 (E_RNA) where: Base-Base interactions energy: -367.284 where: short stacking energy: -136.084 Base-Backbone interact. energy: 0.212 local terms energy: -124.277050 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -15.714 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -40.164 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: 1 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -460.761366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.761366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.504188 (E_RNA) where: Base-Base interactions energy: -344.537 where: short stacking energy: -114.303 Base-Backbone interact. energy: -0.393 local terms energy: -118.574265 where: bonds (distance) C4'-P energy: -15.715 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -22.535 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -30.807 Dist. restrs. and SS energy: 2.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -599.650298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.650298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.861392 (E_RNA) where: Base-Base interactions energy: -434.739 where: short stacking energy: -169.015 Base-Backbone interact. energy: -0.001 local terms energy: -165.121525 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -51.686 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -599.326307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.326307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.810757 (E_RNA) where: Base-Base interactions energy: -441.177 where: short stacking energy: -173.724 Base-Backbone interact. energy: -0.001 local terms energy: -158.633020 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -51.766 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: 4 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -593.257241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.257241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.585011 (E_RNA) where: Base-Base interactions energy: -425.769 where: short stacking energy: -166.095 Base-Backbone interact. energy: -0.044 local terms energy: -168.074955 where: bonds (distance) C4'-P energy: -33.113 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -50.734 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -585.492471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.492471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.930225 (E_RNA) where: Base-Base interactions energy: -435.919 where: short stacking energy: -170.864 Base-Backbone interact. energy: -0.002 local terms energy: -150.009464 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -50.904 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -576.959411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.959411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.778795 (E_RNA) where: Base-Base interactions energy: -426.767 where: short stacking energy: -166.320 Base-Backbone interact. energy: -0.002 local terms energy: -151.009824 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -48.893 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: 6, replica: 3 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -567.102800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.102800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.516634 (E_RNA) where: Base-Base interactions energy: -429.780 where: short stacking energy: -170.809 Base-Backbone interact. energy: -0.579 local terms energy: -137.217832 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -12.678 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -48.478 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -539.652440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.652440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.085489 (E_RNA) where: Base-Base interactions energy: -401.832 where: short stacking energy: -145.529 Base-Backbone interact. energy: -0.611 local terms energy: -137.641528 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -40.319 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -559.969891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.969891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.350598 (E_RNA) where: Base-Base interactions energy: -405.410 where: short stacking energy: -150.657 Base-Backbone interact. energy: -0.156 local terms energy: -156.414712 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.630 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -481.004346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.004346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.785657 (E_RNA) where: Base-Base interactions energy: -359.391 where: short stacking energy: -128.886 Base-Backbone interact. energy: -0.349 local terms energy: -122.045680 where: bonds (distance) C4'-P energy: -15.717 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -38.543 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: 10, replica: 1 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -461.824053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.824053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.671603 (E_RNA) where: Base-Base interactions energy: -346.590 where: short stacking energy: -124.442 Base-Backbone interact. energy: 1.862 local terms energy: -119.944114 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -21.035 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -34.532 Dist. restrs. and SS energy: 2.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -617.881603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.881603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.050056 (E_RNA) where: Base-Base interactions energy: -447.648 where: short stacking energy: -172.674 Base-Backbone interact. energy: -0.074 local terms energy: -170.327309 where: bonds (distance) C4'-P energy: -30.202 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -51.133 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: 118 Temperature: 0.950000 Total energy: -592.305763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.305763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.367284 (E_RNA) where: Base-Base interactions energy: -441.900 where: short stacking energy: -173.901 Base-Backbone interact. energy: -0.127 local terms energy: -150.339471 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -48.092 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: 5 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -596.249356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.249356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.451571 (E_RNA) where: Base-Base interactions energy: -436.946 where: short stacking energy: -173.034 Base-Backbone interact. energy: -0.000 local terms energy: -161.238017 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -50.886 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.733 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -584.452804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.452804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.795192 (E_RNA) where: Base-Base interactions energy: -427.568 where: short stacking energy: -166.754 Base-Backbone interact. energy: -0.001 local terms energy: -157.226142 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -47.666 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: 3 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -579.593118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.593118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.731675 (E_RNA) where: Base-Base interactions energy: -429.642 where: short stacking energy: -163.572 Base-Backbone interact. energy: -0.122 local terms energy: -150.386444 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -48.365 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -580.486046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.486046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.261912 (E_RNA) where: Base-Base interactions energy: -419.620 where: short stacking energy: -168.550 Base-Backbone interact. energy: -0.593 local terms energy: -161.048172 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -49.682 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -574.087893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.087893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.707712 (E_RNA) where: Base-Base interactions energy: -417.337 where: short stacking energy: -155.391 Base-Backbone interact. energy: -0.001 local terms energy: -157.809908 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -503.005495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.005495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.404905 (E_RNA) where: Base-Base interactions energy: -366.543 where: short stacking energy: -129.906 Base-Backbone interact. energy: -0.170 local terms energy: -136.691940 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -38.418 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: 9, replica: 2 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -463.891111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.891111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.466983 (E_RNA) where: Base-Base interactions energy: -358.688 where: short stacking energy: -135.210 Base-Backbone interact. energy: -0.247 local terms energy: -110.532896 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -35.529 Dist. restrs. and SS energy: 5.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -501.262018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.262018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.325135 (E_RNA) where: Base-Base interactions energy: -367.493 where: short stacking energy: -129.987 Base-Backbone interact. energy: 1.530 local terms energy: -139.361516 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -37.646 Dist. restrs. and SS energy: 4.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -606.332268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.332268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.745215 (E_RNA) where: Base-Base interactions energy: -439.242 where: short stacking energy: -171.221 Base-Backbone interact. energy: -0.001 local terms energy: -167.502961 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -52.249 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: 9 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -598.635103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.635103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.786485 (E_RNA) where: Base-Base interactions energy: -435.710 where: short stacking energy: -167.505 Base-Backbone interact. energy: -0.043 local terms energy: -163.033587 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -597.592054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.592054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.731059 (E_RNA) where: Base-Base interactions energy: -438.704 where: short stacking energy: -166.449 Base-Backbone interact. energy: -0.041 local terms energy: -158.985555 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -49.497 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: 4, replica: 3 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -582.379064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.379064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.780443 (E_RNA) where: Base-Base interactions energy: -427.128 where: short stacking energy: -166.555 Base-Backbone interact. energy: -0.064 local terms energy: -155.588468 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -49.465 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -591.999761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.999761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.102782 (E_RNA) where: Base-Base interactions energy: -434.884 where: short stacking energy: -162.944 Base-Backbone interact. energy: -0.003 local terms energy: -157.216263 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -51.988 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: 119 Temperature: 1.150000 Total energy: -580.838622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.838622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.176296 (E_RNA) where: Base-Base interactions energy: -422.869 where: short stacking energy: -171.455 Base-Backbone interact. energy: -0.281 local terms energy: -158.792113 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -48.860 Dist. restrs. and SS energy: 0.338 (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: 8 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -565.502399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.502399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.197885 (E_RNA) where: Base-Base interactions energy: -419.135 where: short stacking energy: -161.001 Base-Backbone interact. energy: -0.008 local terms energy: -147.055339 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -46.988 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: 8, replica: 10 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -519.434594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.434594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.279725 (E_RNA) where: Base-Base interactions energy: -371.505 where: short stacking energy: -139.055 Base-Backbone interact. energy: 1.584 local terms energy: -150.358234 where: bonds (distance) C4'-P energy: -32.800 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -39.997 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: 9, replica: 2 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -485.855339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.855339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.398232 (E_RNA) where: Base-Base interactions energy: -349.724 where: short stacking energy: -130.864 Base-Backbone interact. energy: -0.455 local terms energy: -139.218548 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -39.379 Dist. restrs. and SS energy: 3.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -516.605705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.605705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.142473 (E_RNA) where: Base-Base interactions energy: -384.400 where: short stacking energy: -145.364 Base-Backbone interact. energy: -0.801 local terms energy: -131.940835 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -39.374 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: 1, replica: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -600.644907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.644907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.889649 (E_RNA) where: Base-Base interactions energy: -444.901 where: short stacking energy: -177.135 Base-Backbone interact. energy: -0.212 local terms energy: -155.776660 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -49.985 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: 9 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -594.766256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.766256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.943997 (E_RNA) where: Base-Base interactions energy: -440.715 where: short stacking energy: -170.649 Base-Backbone interact. energy: -0.000 local terms energy: -154.228159 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -49.506 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: 5 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -595.343787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.343787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.703109 (E_RNA) where: Base-Base interactions energy: -431.653 where: short stacking energy: -166.178 Base-Backbone interact. energy: -0.001 local terms energy: -164.049455 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -49.075 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -578.352446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.352446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.604402 (E_RNA) where: Base-Base interactions energy: -430.089 where: short stacking energy: -165.444 Base-Backbone interact. energy: -0.041 local terms energy: -148.474318 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -48.267 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -583.493449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.493449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.838949 (E_RNA) where: Base-Base interactions energy: -430.267 where: short stacking energy: -161.988 Base-Backbone interact. energy: -0.007 local terms energy: -153.565166 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -36.436 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -49.607 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: 6, replica: 4 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -575.006604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.006604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.826333 (E_RNA) where: Base-Base interactions energy: -426.406 where: short stacking energy: -158.826 Base-Backbone interact. energy: -0.005 local terms energy: -149.415119 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -49.543 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: 8 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -554.374266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.374266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.715298 (E_RNA) where: Base-Base interactions energy: -412.097 where: short stacking energy: -158.402 Base-Backbone interact. energy: -0.009 local terms energy: -142.608557 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -47.286 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: 8, replica: 10 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -509.389915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.389915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.774312 (E_RNA) where: Base-Base interactions energy: -377.981 where: short stacking energy: -144.183 Base-Backbone interact. energy: -2.431 local terms energy: -132.362409 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -40.169 Dist. restrs. and SS energy: 3.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -502.201773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.201773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.337233 (E_RNA) where: Base-Base interactions energy: -383.061 where: short stacking energy: -142.375 Base-Backbone interact. energy: -0.299 local terms energy: -120.977816 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -17.058 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -39.775 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -469.003095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.003095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.249253 (E_RNA) where: Base-Base interactions energy: -356.751 where: short stacking energy: -131.719 Base-Backbone interact. energy: 0.131 local terms energy: -114.629814 where: bonds (distance) C4'-P energy: -13.957 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -34.965 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -609.368301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.368301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.730860 (E_RNA) where: Base-Base interactions energy: -440.002 where: short stacking energy: -171.403 Base-Backbone interact. energy: -0.003 local terms energy: -169.726360 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -33.335 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -597.801060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.801060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.033522 (E_RNA) where: Base-Base interactions energy: -431.098 where: short stacking energy: -158.704 Base-Backbone interact. energy: -0.290 local terms energy: -167.196561 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -50.994 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -586.311433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.311433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.565404 (E_RNA) where: Base-Base interactions energy: -432.702 where: short stacking energy: -166.722 Base-Backbone interact. energy: -0.145 local terms energy: -153.718289 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -50.215 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: 4, replica: 7 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -590.031482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.031482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.355282 (E_RNA) where: Base-Base interactions energy: -431.887 where: short stacking energy: -167.069 Base-Backbone interact. energy: -0.123 local terms energy: -158.345221 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -580.575123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.575123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.782827 (E_RNA) where: Base-Base interactions energy: -425.207 where: short stacking energy: -159.817 Base-Backbone interact. energy: -0.041 local terms energy: -155.534386 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -50.795 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: 6, replica: 4 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -580.956518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.956518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.112246 (E_RNA) where: Base-Base interactions energy: -434.640 where: short stacking energy: -161.722 Base-Backbone interact. energy: 1.728 local terms energy: -148.200222 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -49.265 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: 7, replica: 8 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -563.563251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.563251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.805849 (E_RNA) where: Base-Base interactions energy: -428.491 where: short stacking energy: -160.754 Base-Backbone interact. energy: -0.283 local terms energy: -135.031645 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -18.546 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -48.509 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: 8, replica: 2 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -533.164483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.164483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.207765 (E_RNA) where: Base-Base interactions energy: -394.831 where: short stacking energy: -146.340 Base-Backbone interact. energy: -0.022 local terms energy: -139.354646 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -43.433 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -509.235932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.235932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.129948 (E_RNA) where: Base-Base interactions energy: -385.819 where: short stacking energy: -139.587 Base-Backbone interact. energy: -0.599 local terms energy: -123.711880 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -36.716 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: 10, replica: 1 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -471.417989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.417989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.666378 (E_RNA) where: Base-Base interactions energy: -362.567 where: short stacking energy: -129.751 Base-Backbone interact. energy: 1.832 local terms energy: -111.931686 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -19.965 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -36.581 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: 6 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -604.138427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.138427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.420368 (E_RNA) where: Base-Base interactions energy: -437.089 where: short stacking energy: -168.686 Base-Backbone interact. energy: -0.006 local terms energy: -167.325401 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -51.097 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: 5 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -596.350941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.350941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.574708 (E_RNA) where: Base-Base interactions energy: -434.169 where: short stacking energy: -164.162 Base-Backbone interact. energy: -0.158 local terms energy: -162.247594 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -32.360 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -588.955217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.955217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.384628 (E_RNA) where: Base-Base interactions energy: -437.651 where: short stacking energy: -170.896 Base-Backbone interact. energy: -0.002 local terms energy: -151.732107 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -48.429 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: 7 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -588.600911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.600911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.899238 (E_RNA) where: Base-Base interactions energy: -442.019 where: short stacking energy: -172.270 Base-Backbone interact. energy: -0.281 local terms energy: -146.599719 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -47.990 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -579.883271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.883271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.375650 (E_RNA) where: Base-Base interactions energy: -421.644 where: short stacking energy: -162.362 Base-Backbone interact. energy: -0.006 local terms energy: -158.725296 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -49.691 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: 6, replica: 4 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -556.628027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.628027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.197793 (E_RNA) where: Base-Base interactions energy: -411.221 where: short stacking energy: -150.801 Base-Backbone interact. energy: -0.576 local terms energy: -145.400565 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -46.941 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: 7, replica: 2 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -567.165535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.165535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.740336 (E_RNA) where: Base-Base interactions energy: -415.947 where: short stacking energy: -154.302 Base-Backbone interact. energy: -0.575 local terms energy: -151.217581 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -47.582 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -555.326723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.326723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.128130 (E_RNA) where: Base-Base interactions energy: -414.484 where: short stacking energy: -162.657 Base-Backbone interact. energy: -0.005 local terms energy: -141.639078 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -49.114 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: 10 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -505.771708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.771708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.880621 (E_RNA) where: Base-Base interactions energy: -377.618 where: short stacking energy: -143.175 Base-Backbone interact. energy: -1.578 local terms energy: -128.684403 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -38.286 Dist. restrs. and SS energy: 2.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -494.456745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.456745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.062073 (E_RNA) where: Base-Base interactions energy: -380.974 where: short stacking energy: -134.004 Base-Backbone interact. energy: -0.730 local terms energy: -113.358309 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -14.784 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -34.191 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: 1, replica: 6 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -603.565244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.565244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.881850 (E_RNA) where: Base-Base interactions energy: -440.014 where: short stacking energy: -174.932 Base-Backbone interact. energy: -0.000 local terms energy: -163.867349 where: bonds (distance) C4'-P energy: -32.483 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -48.853 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: 5 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -595.465363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.465363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.696346 (E_RNA) where: Base-Base interactions energy: -439.785 where: short stacking energy: -162.549 Base-Backbone interact. energy: -0.001 local terms energy: -155.909738 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -49.033 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: 9 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -595.228993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.228993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.318580 (E_RNA) where: Base-Base interactions energy: -441.023 where: short stacking energy: -169.423 Base-Backbone interact. energy: -0.298 local terms energy: -153.997425 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -46.864 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: 4, replica: 3 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -590.682348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.682348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.286083 (E_RNA) where: Base-Base interactions energy: -427.699 where: short stacking energy: -168.295 Base-Backbone interact. energy: -0.283 local terms energy: -163.304464 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -50.655 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: 7 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -580.558487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.558487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.833058 (E_RNA) where: Base-Base interactions energy: -424.776 where: short stacking energy: -161.952 Base-Backbone interact. energy: -0.674 local terms energy: -155.383042 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -51.451 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: 6, replica: 2 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -563.882260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.882260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.334112 (E_RNA) where: Base-Base interactions energy: -419.940 where: short stacking energy: -160.697 Base-Backbone interact. energy: -1.443 local terms energy: -142.951197 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -49.516 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: 7, replica: 4 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -563.158708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.158708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.833566 (E_RNA) where: Base-Base interactions energy: -418.921 where: short stacking energy: -159.048 Base-Backbone interact. energy: -0.006 local terms energy: -145.163845 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -556.606246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.606246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.850358 (E_RNA) where: Base-Base interactions energy: -410.749 where: short stacking energy: -163.438 Base-Backbone interact. energy: -0.005 local terms energy: -146.096984 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -48.324 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: 9, replica: 10 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -502.035626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.035626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.116347 (E_RNA) where: Base-Base interactions energy: -374.364 where: short stacking energy: -132.652 Base-Backbone interact. energy: 3.413 local terms energy: -132.165478 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -39.583 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: 10, replica: 1 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -485.963548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.963548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.185256 (E_RNA) where: Base-Base interactions energy: -368.416 where: short stacking energy: -131.808 Base-Backbone interact. energy: 1.100 local terms energy: -119.869631 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -16.476 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -36.054 Dist. restrs. and SS energy: 1.222 (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: 5 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -607.484742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.484742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.787456 (E_RNA) where: Base-Base interactions energy: -446.726 where: short stacking energy: -173.323 Base-Backbone interact. energy: -0.007 local terms energy: -162.464482 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -51.417 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.410 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -599.852115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.852115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.275403 (E_RNA) where: Base-Base interactions energy: -436.769 where: short stacking energy: -170.578 Base-Backbone interact. energy: -0.001 local terms energy: -163.505440 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -50.236 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: 3, replica: 3 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -590.141073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.141073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.275100 (E_RNA) where: Base-Base interactions energy: -425.809 where: short stacking energy: -167.131 Base-Backbone interact. energy: -0.292 local terms energy: -164.173978 where: bonds (distance) C4'-P energy: -29.996 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -51.217 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: 4, replica: 9 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -589.584401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.584401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.855432 (E_RNA) where: Base-Base interactions energy: -423.060 where: short stacking energy: -165.692 Base-Backbone interact. energy: -0.004 local terms energy: -166.791155 where: bonds (distance) C4'-P energy: -29.399 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -585.519335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.519335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.633754 (E_RNA) where: Base-Base interactions energy: -427.501 where: short stacking energy: -165.341 Base-Backbone interact. energy: -0.042 local terms energy: -158.091344 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -31.990 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -576.363361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.363361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.690644 (E_RNA) where: Base-Base interactions energy: -427.537 where: short stacking energy: -161.968 Base-Backbone interact. energy: -0.001 local terms energy: -149.152935 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -49.760 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: 7, replica: 8 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -556.266392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.266392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.414338 (E_RNA) where: Base-Base interactions energy: -425.630 where: short stacking energy: -157.822 Base-Backbone interact. energy: -0.002 local terms energy: -130.782890 where: bonds (distance) C4'-P energy: -11.102 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -47.110 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: 8, replica: 4 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -551.780923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.780923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.028204 (E_RNA) where: Base-Base interactions energy: -418.765 where: short stacking energy: -159.257 Base-Backbone interact. energy: -0.172 local terms energy: -133.231967 where: bonds (distance) C4'-P energy: -14.381 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -48.007 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -509.825832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.825832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.895195 (E_RNA) where: Base-Base interactions energy: -378.877 where: short stacking energy: -136.141 Base-Backbone interact. energy: -0.817 local terms energy: -132.201209 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -38.321 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: 10, replica: 10 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -485.861164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.861164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.971225 (E_RNA) where: Base-Base interactions energy: -358.540 where: short stacking energy: -132.345 Base-Backbone interact. energy: 0.186 local terms energy: -128.616549 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -38.597 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -600.374559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.374559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.855025 (E_RNA) where: Base-Base interactions energy: -436.011 where: short stacking energy: -170.781 Base-Backbone interact. energy: -0.412 local terms energy: -164.662225 where: bonds (distance) C4'-P energy: -31.120 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -602.281906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.281906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.615775 (E_RNA) where: Base-Base interactions energy: -435.126 where: short stacking energy: -161.564 Base-Backbone interact. energy: -0.004 local terms energy: -167.485996 where: bonds (distance) C4'-P energy: -30.885 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -51.305 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: 3, replica: 6 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -608.335059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.335059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.490757 (E_RNA) where: Base-Base interactions energy: -442.165 where: short stacking energy: -171.617 Base-Backbone interact. energy: -0.001 local terms energy: -166.324689 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -31.606 flat angles C4'-P-C4' energy: -36.178 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -590.942683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.942683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.398130 (E_RNA) where: Base-Base interactions energy: -432.860 where: short stacking energy: -168.623 Base-Backbone interact. energy: -0.454 local terms energy: -158.083993 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -47.584 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -577.408531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.408531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.530990 (E_RNA) where: Base-Base interactions energy: -425.810 where: short stacking energy: -166.099 Base-Backbone interact. energy: 0.051 local terms energy: -151.771508 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -48.382 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: 6, replica: 8 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -564.712148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.712148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.243361 (E_RNA) where: Base-Base interactions energy: -416.621 where: short stacking energy: -161.309 Base-Backbone interact. energy: -0.003 local terms energy: -148.619928 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -44.745 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: 7, replica: 2 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -562.805928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.805928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.940188 (E_RNA) where: Base-Base interactions energy: -417.029 where: short stacking energy: -152.823 Base-Backbone interact. energy: -0.002 local terms energy: -145.909180 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -34.549 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -47.729 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: 8, replica: 4 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -562.205760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.205760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.050462 (E_RNA) where: Base-Base interactions energy: -414.689 where: short stacking energy: -159.754 Base-Backbone interact. energy: -0.034 local terms energy: -148.327215 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -50.034 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: 9, replica: 1 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -499.678562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.678562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.977495 (E_RNA) where: Base-Base interactions energy: -381.268 where: short stacking energy: -132.942 Base-Backbone interact. energy: 5.492 local terms energy: -125.201855 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -24.867 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -37.669 Dist. restrs. and SS energy: 1.299 (S_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: 125 Temperature: 1.350000 Total energy: -499.505881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.505881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.838775 (E_RNA) where: Base-Base interactions energy: -373.550 where: short stacking energy: -135.890 Base-Backbone interact. energy: -0.582 local terms energy: -127.706883 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -34.917 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -604.708420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.708420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.961098 (E_RNA) where: Base-Base interactions energy: -439.490 where: short stacking energy: -169.185 Base-Backbone interact. energy: -0.791 local terms energy: -164.679457 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -34.978 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -50.353 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: 5 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -610.674642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.674642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.746409 (E_RNA) where: Base-Base interactions energy: -441.245 where: short stacking energy: -173.042 Base-Backbone interact. energy: -0.000 local terms energy: -169.501589 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -50.373 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: 6 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -589.195794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.195794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.535585 (E_RNA) where: Base-Base interactions energy: -434.434 where: short stacking energy: -169.511 Base-Backbone interact. energy: -0.002 local terms energy: -155.099509 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -587.071976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.071976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.614177 (E_RNA) where: Base-Base interactions energy: -428.402 where: short stacking energy: -165.157 Base-Backbone interact. energy: -0.011 local terms energy: -159.201905 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -51.013 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -589.627686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.627686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.875584 (E_RNA) where: Base-Base interactions energy: -431.366 where: short stacking energy: -171.496 Base-Backbone interact. energy: -0.123 local terms energy: -158.387093 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -50.351 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: 6, replica: 8 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -573.610051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.610051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.937986 (E_RNA) where: Base-Base interactions energy: -425.920 where: short stacking energy: -167.082 Base-Backbone interact. energy: -0.450 local terms energy: -147.567363 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -47.929 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: 126 Temperature: 1.200000 Total energy: -561.116127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.116127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.561538 (E_RNA) where: Base-Base interactions energy: -417.585 where: short stacking energy: -157.508 Base-Backbone interact. energy: -0.014 local terms energy: -145.651229 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -48.085 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.689 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -566.739597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.739597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.279790 (E_RNA) where: Base-Base interactions energy: -414.354 where: short stacking energy: -155.458 Base-Backbone interact. energy: -0.003 local terms energy: -152.922754 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -49.283 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: 9, replica: 10 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -517.245580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.245580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.307337 (E_RNA) where: Base-Base interactions energy: -393.451 where: short stacking energy: -141.656 Base-Backbone interact. energy: -0.621 local terms energy: -124.235633 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -37.502 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -484.122459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.122459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.595299 (E_RNA) where: Base-Base interactions energy: -345.188 where: short stacking energy: -121.116 Base-Backbone interact. energy: -0.153 local terms energy: -140.253660 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -37.829 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -604.182250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.182250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.451431 (E_RNA) where: Base-Base interactions energy: -440.724 where: short stacking energy: -172.145 Base-Backbone interact. energy: -0.006 local terms energy: -163.721698 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -35.174 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -599.339744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.339744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.621999 (E_RNA) where: Base-Base interactions energy: -436.084 where: short stacking energy: -166.102 Base-Backbone interact. energy: -0.001 local terms energy: -163.537577 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -51.171 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -589.172284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.172284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.373833 (E_RNA) where: Base-Base interactions energy: -435.318 where: short stacking energy: -167.637 Base-Backbone interact. energy: -0.001 local terms energy: -154.055064 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -48.835 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: 9 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -588.149314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.149314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.389936 (E_RNA) where: Base-Base interactions energy: -426.384 where: short stacking energy: -163.442 Base-Backbone interact. energy: -0.290 local terms energy: -161.715867 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -49.367 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: 7 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -588.020289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.020289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.465902 (E_RNA) where: Base-Base interactions energy: -426.017 where: short stacking energy: -161.858 Base-Backbone interact. energy: -0.049 local terms energy: -162.400313 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -52.209 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: 6, replica: 4 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -573.965070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.965070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.955232 (E_RNA) where: Base-Base interactions energy: -415.502 where: short stacking energy: -158.053 Base-Backbone interact. energy: -0.487 local terms energy: -158.966195 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -47.747 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: 7, replica: 8 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -559.833358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.833358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.283828 (E_RNA) where: Base-Base interactions energy: -421.508 where: short stacking energy: -160.663 Base-Backbone interact. energy: -0.004 local terms energy: -138.771826 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -50.992 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: 8, replica: 2 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -555.092660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.092660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.233763 (E_RNA) where: Base-Base interactions energy: -410.717 where: short stacking energy: -155.188 Base-Backbone interact. energy: -0.000 local terms energy: -144.516282 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -48.853 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: 9, replica: 10 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -492.965882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.965882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.444287 (E_RNA) where: Base-Base interactions energy: -373.271 where: short stacking energy: -142.675 Base-Backbone interact. energy: -1.608 local terms energy: -119.565212 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -18.711 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -35.533 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -464.572631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.572631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.873599 (E_RNA) where: Base-Base interactions energy: -355.494 where: short stacking energy: -134.969 Base-Backbone interact. energy: -1.159 local terms energy: -110.220150 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -13.158 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -34.574 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -601.761935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.761935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.306526 (E_RNA) where: Base-Base interactions energy: -439.693 where: short stacking energy: -171.455 Base-Backbone interact. energy: -0.001 local terms energy: -163.255580 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -48.365 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -597.047480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.047480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.105186 (E_RNA) where: Base-Base interactions energy: -437.570 where: short stacking energy: -165.520 Base-Backbone interact. energy: -0.157 local terms energy: -159.378839 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -49.150 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: 5 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -597.368332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.368332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.538598 (E_RNA) where: Base-Base interactions energy: -446.823 where: short stacking energy: -178.013 Base-Backbone interact. energy: -0.001 local terms energy: -150.715481 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -52.053 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -580.926086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.926086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.483758 (E_RNA) where: Base-Base interactions energy: -425.261 where: short stacking energy: -168.287 Base-Backbone interact. energy: -0.041 local terms energy: -156.181129 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -49.817 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: 5, replica: 4 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -572.149692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.149692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.878926 (E_RNA) where: Base-Base interactions energy: -421.912 where: short stacking energy: -161.475 Base-Backbone interact. energy: -0.057 local terms energy: -152.530482 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -48.092 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.621 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -566.968847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.968847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.404658 (E_RNA) where: Base-Base interactions energy: -420.646 where: short stacking energy: -165.982 Base-Backbone interact. energy: -0.600 local terms energy: -146.159156 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -48.726 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: 8 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -563.446110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.446110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.062103 (E_RNA) where: Base-Base interactions energy: -403.619 where: short stacking energy: -160.469 Base-Backbone interact. energy: -0.001 local terms energy: -160.442165 where: bonds (distance) C4'-P energy: -31.455 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -51.524 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: 8, replica: 2 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -561.135576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.135576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.656588 (E_RNA) where: Base-Base interactions energy: -407.440 where: short stacking energy: -166.480 Base-Backbone interact. energy: -0.044 local terms energy: -154.172586 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -50.748 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: 9, replica: 10 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -508.771759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.771759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.679140 (E_RNA) where: Base-Base interactions energy: -383.542 where: short stacking energy: -140.932 Base-Backbone interact. energy: 7.227 local terms energy: -133.364360 where: bonds (distance) C4'-P energy: -15.326 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -38.796 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -490.284841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.284841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.310711 (E_RNA) where: Base-Base interactions energy: -359.314 where: short stacking energy: -136.281 Base-Backbone interact. energy: 0.727 local terms energy: -133.724034 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -37.340 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -608.513967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.513967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.804160 (E_RNA) where: Base-Base interactions energy: -437.282 where: short stacking energy: -171.918 Base-Backbone interact. energy: -0.041 local terms energy: -171.572807 where: bonds (distance) C4'-P energy: -31.860 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -596.025686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.025686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.648328 (E_RNA) where: Base-Base interactions energy: -433.301 where: short stacking energy: -170.935 Base-Backbone interact. energy: -1.308 local terms energy: -164.847768 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -33.017 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.809 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -593.846500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.846500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.184022 (E_RNA) where: Base-Base interactions energy: -431.038 where: short stacking energy: -165.687 Base-Backbone interact. energy: -0.001 local terms energy: -163.144914 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -28.073 tors. eta vs tors. theta energy: -50.430 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: 4 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -580.182216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.182216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.369493 (E_RNA) where: Base-Base interactions energy: -428.561 where: short stacking energy: -165.016 Base-Backbone interact. energy: -0.005 local terms energy: -152.026940 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -574.589633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.589633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.061489 (E_RNA) where: Base-Base interactions energy: -418.391 where: short stacking energy: -157.902 Base-Backbone interact. energy: -0.631 local terms energy: -156.039590 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -48.015 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: 8 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -582.107445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.107445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.404503 (E_RNA) where: Base-Base interactions energy: -417.665 where: short stacking energy: -157.682 Base-Backbone interact. energy: -0.001 local terms energy: -164.739199 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -32.196 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -50.501 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: 7, replica: 7 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -563.045129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.045129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.557737 (E_RNA) where: Base-Base interactions energy: -417.013 where: short stacking energy: -162.281 Base-Backbone interact. energy: -0.161 local terms energy: -146.383377 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -49.853 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: 2 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -563.298401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.298401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.535605 (E_RNA) where: Base-Base interactions energy: -409.161 where: short stacking energy: -153.210 Base-Backbone interact. energy: -0.002 local terms energy: -154.372641 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -48.959 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: 9, replica: 10 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -502.236641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.236641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.264157 (E_RNA) where: Base-Base interactions energy: -390.352 where: short stacking energy: -142.389 Base-Backbone interact. energy: 3.544 local terms energy: -116.456593 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -19.291 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -37.617 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -484.023554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.023554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.135045 (E_RNA) where: Base-Base interactions energy: -365.392 where: short stacking energy: -136.608 Base-Backbone interact. energy: -1.447 local terms energy: -120.296137 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -17.030 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -37.464 Dist. restrs. and SS energy: 3.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -604.768890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.768890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.917714 (E_RNA) where: Base-Base interactions energy: -443.315 where: short stacking energy: -173.747 Base-Backbone interact. energy: -0.157 local terms energy: -161.851397 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -52.080 Dist. restrs. and SS energy: 0.149 (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: 3 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -611.888938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.888938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.017078 (E_RNA) where: Base-Base interactions energy: -447.492 where: short stacking energy: -174.742 Base-Backbone interact. energy: -0.001 local terms energy: -164.523882 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -601.139101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.139101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.245744 (E_RNA) where: Base-Base interactions energy: -432.093 where: short stacking energy: -165.495 Base-Backbone interact. energy: -0.001 local terms energy: -169.152305 where: bonds (distance) C4'-P energy: -32.871 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -49.978 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: 130 Temperature: 1.050000 Total energy: -579.983217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.983217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.335503 (E_RNA) where: Base-Base interactions energy: -424.425 where: short stacking energy: -162.591 Base-Backbone interact. energy: -0.005 local terms energy: -156.916961 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -48.195 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -580.932122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.932122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.057708 (E_RNA) where: Base-Base interactions energy: -422.341 where: short stacking energy: -163.532 Base-Backbone interact. energy: -0.239 local terms energy: -158.477696 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -50.813 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: 6, replica: 9 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -571.048663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.048663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.379692 (E_RNA) where: Base-Base interactions energy: -423.393 where: short stacking energy: -165.269 Base-Backbone interact. energy: -0.001 local terms energy: -147.985824 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -52.116 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: 7, replica: 7 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -567.639629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.639629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.040020 (E_RNA) where: Base-Base interactions energy: -415.294 where: short stacking energy: -162.007 Base-Backbone interact. energy: -0.004 local terms energy: -152.741818 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -51.388 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: 8, replica: 2 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -546.795282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.795282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.417471 (E_RNA) where: Base-Base interactions energy: -402.925 where: short stacking energy: -154.736 Base-Backbone interact. energy: -0.011 local terms energy: -144.480989 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -46.278 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: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -499.464464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.464464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.519809 (E_RNA) where: Base-Base interactions energy: -378.866 where: short stacking energy: -139.567 Base-Backbone interact. energy: -0.639 local terms energy: -121.014440 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -35.948 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -471.115313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.115313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.593541 (E_RNA) where: Base-Base interactions energy: -355.088 where: short stacking energy: -125.925 Base-Backbone interact. energy: 0.340 local terms energy: -116.845116 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -34.001 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: 1, replica: 5 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -606.972935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.972935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.155638 (E_RNA) where: Base-Base interactions energy: -442.789 where: short stacking energy: -168.328 Base-Backbone interact. energy: -0.001 local terms energy: -164.364844 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -47.333 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -595.137825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.137825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.588686 (E_RNA) where: Base-Base interactions energy: -436.242 where: short stacking energy: -165.730 Base-Backbone interact. energy: -0.007 local terms energy: -159.338779 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -51.685 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -595.055018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.055018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.614756 (E_RNA) where: Base-Base interactions energy: -436.448 where: short stacking energy: -166.930 Base-Backbone interact. energy: -0.007 local terms energy: -159.159590 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -35.175 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -50.000 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: 4, replica: 8 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -583.112831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.112831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.390345 (E_RNA) where: Base-Base interactions energy: -430.739 where: short stacking energy: -166.898 Base-Backbone interact. energy: -0.000 local terms energy: -152.651098 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -51.509 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -570.380467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.380467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.605549 (E_RNA) where: Base-Base interactions energy: -427.199 where: short stacking energy: -165.068 Base-Backbone interact. energy: -0.337 local terms energy: -144.811851 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -49.865 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.742 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -564.730775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.730775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.432197 (E_RNA) where: Base-Base interactions energy: -420.435 where: short stacking energy: -159.858 Base-Backbone interact. energy: -0.053 local terms energy: -144.944113 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -49.597 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: 7, replica: 9 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -567.123459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.123459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.503732 (E_RNA) where: Base-Base interactions energy: -423.870 where: short stacking energy: -162.463 Base-Backbone interact. energy: -0.291 local terms energy: -143.342312 where: bonds (distance) C4'-P energy: -15.555 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -48.137 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: 8, replica: 2 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -553.698263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.698263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.061263 (E_RNA) where: Base-Base interactions energy: -398.666 where: short stacking energy: -153.801 Base-Backbone interact. energy: -0.004 local terms energy: -155.391421 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -50.856 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: 9, replica: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -502.861484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.861484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.017963 (E_RNA) where: Base-Base interactions energy: -376.967 where: short stacking energy: -143.615 Base-Backbone interact. energy: 1.516 local terms energy: -128.566610 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -42.339 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: 1 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -492.619575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.619575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.324325 (E_RNA) where: Base-Base interactions energy: -376.741 where: short stacking energy: -135.234 Base-Backbone interact. energy: -1.290 local terms energy: -115.293074 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -15.949 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -37.830 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: 1, replica: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -611.483428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.483428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.861345 (E_RNA) where: Base-Base interactions energy: -444.682 where: short stacking energy: -174.215 Base-Backbone interact. energy: -0.001 local terms energy: -167.179168 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -32.353 flat angles C4'-P-C4' energy: -34.849 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -50.038 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: 2, replica: 5 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -594.689421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.689421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.894744 (E_RNA) where: Base-Base interactions energy: -435.046 where: short stacking energy: -169.526 Base-Backbone interact. energy: -0.002 local terms energy: -159.847317 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -48.590 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -592.418469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.418469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.569628 (E_RNA) where: Base-Base interactions energy: -442.762 where: short stacking energy: -172.259 Base-Backbone interact. energy: -0.002 local terms energy: -149.805397 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -589.743526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.743526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.224356 (E_RNA) where: Base-Base interactions energy: -433.153 where: short stacking energy: -165.182 Base-Backbone interact. energy: -0.333 local terms energy: -156.738647 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -50.429 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: 5, replica: 7 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -579.886919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.886919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.557296 (E_RNA) where: Base-Base interactions energy: -422.896 where: short stacking energy: -165.827 Base-Backbone interact. energy: -0.129 local terms energy: -157.532265 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -571.618958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.618958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.989960 (E_RNA) where: Base-Base interactions energy: -425.747 where: short stacking energy: -160.583 Base-Backbone interact. energy: -0.139 local terms energy: -146.103606 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -51.373 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: 7, replica: 2 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -569.155619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.155619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.649241 (E_RNA) where: Base-Base interactions energy: -422.752 where: short stacking energy: -159.542 Base-Backbone interact. energy: -0.001 local terms energy: -146.896213 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -47.859 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -560.062490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.062490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.408778 (E_RNA) where: Base-Base interactions energy: -411.631 where: short stacking energy: -152.814 Base-Backbone interact. energy: -0.281 local terms energy: -148.496032 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -50.222 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: 9, replica: 1 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -518.468637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.468637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.129322 (E_RNA) where: Base-Base interactions energy: -385.386 where: short stacking energy: -143.474 Base-Backbone interact. energy: -1.034 local terms energy: -132.709153 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -35.261 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -37.901 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: 10, replica: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -487.122722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.122722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.740939 (E_RNA) where: Base-Base interactions energy: -365.906 where: short stacking energy: -138.308 Base-Backbone interact. energy: 4.450 local terms energy: -128.284634 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -35.297 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -601.474017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.474017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.966669 (E_RNA) where: Base-Base interactions energy: -441.217 where: short stacking energy: -176.360 Base-Backbone interact. energy: -0.002 local terms energy: -160.748389 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -48.975 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: 2, replica: 8 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -592.377017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.377017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.689763 (E_RNA) where: Base-Base interactions energy: -431.184 where: short stacking energy: -162.496 Base-Backbone interact. energy: -0.002 local terms energy: -161.503294 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -588.270392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.270392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.496908 (E_RNA) where: Base-Base interactions energy: -432.118 where: short stacking energy: -172.203 Base-Backbone interact. energy: -0.005 local terms energy: -156.373537 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -49.309 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: 7 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -588.130794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.130794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.328392 (E_RNA) where: Base-Base interactions energy: -425.050 where: short stacking energy: -159.407 Base-Backbone interact. energy: -0.158 local terms energy: -163.120767 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -32.906 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -49.707 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: 3 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -589.382784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.382784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.596038 (E_RNA) where: Base-Base interactions energy: -427.591 where: short stacking energy: -165.297 Base-Backbone interact. energy: -0.003 local terms energy: -162.001666 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -50.484 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: 6, replica: 2 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -566.674165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.674165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.027582 (E_RNA) where: Base-Base interactions energy: -424.860 where: short stacking energy: -166.945 Base-Backbone interact. energy: -0.010 local terms energy: -142.157551 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -48.692 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: 4 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -573.374263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.374263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.693522 (E_RNA) where: Base-Base interactions energy: -428.464 where: short stacking energy: -162.685 Base-Backbone interact. energy: -0.005 local terms energy: -149.428303 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.204 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -561.061961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.061961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.725270 (E_RNA) where: Base-Base interactions energy: -419.044 where: short stacking energy: -161.874 Base-Backbone interact. energy: 0.131 local terms energy: -142.811825 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -47.408 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: 1 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -506.368605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.368605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.300481 (E_RNA) where: Base-Base interactions energy: -383.144 where: short stacking energy: -140.051 Base-Backbone interact. energy: -0.254 local terms energy: -123.902116 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -33.505 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: 10 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -472.794443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.794443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.555977 (E_RNA) where: Base-Base interactions energy: -352.331 where: short stacking energy: -125.326 Base-Backbone interact. energy: -0.170 local terms energy: -123.055232 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -36.962 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: 6 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -605.526951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.526951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.710341 (E_RNA) where: Base-Base interactions energy: -450.344 where: short stacking energy: -170.994 Base-Backbone interact. energy: -0.002 local terms energy: -155.381396 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -51.526 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -586.204863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.204863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.674210 (E_RNA) where: Base-Base interactions energy: -425.783 where: short stacking energy: -170.859 Base-Backbone interact. energy: -0.210 local terms energy: -160.680740 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -48.851 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: 7 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -600.524507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.524507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.793755 (E_RNA) where: Base-Base interactions energy: -433.083 where: short stacking energy: -163.601 Base-Backbone interact. energy: -0.011 local terms energy: -167.700536 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -51.563 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: 5 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -593.980909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.980909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.541790 (E_RNA) where: Base-Base interactions energy: -433.948 where: short stacking energy: -165.461 Base-Backbone interact. energy: -0.003 local terms energy: -160.590568 where: bonds (distance) C4'-P energy: -28.804 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -49.940 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -582.245505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.245505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.307739 (E_RNA) where: Base-Base interactions energy: -424.816 where: short stacking energy: -167.414 Base-Backbone interact. energy: -0.001 local terms energy: -157.491484 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -50.689 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -578.443026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.443026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.165770 (E_RNA) where: Base-Base interactions energy: -419.801 where: short stacking energy: -165.388 Base-Backbone interact. energy: -0.042 local terms energy: -159.323732 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -49.154 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: 7, replica: 9 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -575.924207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.924207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.995842 (E_RNA) where: Base-Base interactions energy: -424.477 where: short stacking energy: -164.244 Base-Backbone interact. energy: -0.131 local terms energy: -151.387520 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -48.975 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: 8, replica: 4 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -555.138838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.138838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.321088 (E_RNA) where: Base-Base interactions energy: -417.094 where: short stacking energy: -159.551 Base-Backbone interact. energy: -0.009 local terms energy: -138.527299 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -493.853345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.853345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.277220 (E_RNA) where: Base-Base interactions energy: -367.383 where: short stacking energy: -129.196 Base-Backbone interact. energy: 0.516 local terms energy: -129.410268 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -40.102 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -485.785349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.785349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.315039 (E_RNA) where: Base-Base interactions energy: -359.947 where: short stacking energy: -132.381 Base-Backbone interact. energy: 0.083 local terms energy: -127.451360 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -20.327 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -36.876 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: 1, replica: 6 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -617.469449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.469449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.662511 (E_RNA) where: Base-Base interactions energy: -447.472 where: short stacking energy: -172.238 Base-Backbone interact. energy: -0.001 local terms energy: -170.189748 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -30.147 tors. eta vs tors. theta energy: -50.489 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -595.692508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.692508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.063821 (E_RNA) where: Base-Base interactions energy: -431.064 where: short stacking energy: -168.249 Base-Backbone interact. energy: -0.001 local terms energy: -164.998515 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -51.003 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: 3, replica: 8 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -590.035581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.035581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.203800 (E_RNA) where: Base-Base interactions energy: -434.476 where: short stacking energy: -166.888 Base-Backbone interact. energy: -0.001 local terms energy: -155.726898 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -590.168790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.168790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.602021 (E_RNA) where: Base-Base interactions energy: -430.849 where: short stacking energy: -164.431 Base-Backbone interact. energy: -0.009 local terms energy: -159.744183 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -49.510 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: 5, replica: 5 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -573.141095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.141095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.556778 (E_RNA) where: Base-Base interactions energy: -421.067 where: short stacking energy: -168.576 Base-Backbone interact. energy: -0.001 local terms energy: -153.649017 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.159 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -571.540262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.540262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.718347 (E_RNA) where: Base-Base interactions energy: -432.769 where: short stacking energy: -170.147 Base-Backbone interact. energy: -0.020 local terms energy: -138.929506 where: bonds (distance) C4'-P energy: -14.741 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -48.392 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: 7, replica: 3 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -577.205433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.205433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.296674 (E_RNA) where: Base-Base interactions energy: -431.837 where: short stacking energy: -165.607 Base-Backbone interact. energy: -0.003 local terms energy: -145.457144 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -48.347 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: 8, replica: 4 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -556.139057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.139057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.792766 (E_RNA) where: Base-Base interactions energy: -402.807 where: short stacking energy: -155.927 Base-Backbone interact. energy: -0.008 local terms energy: -154.136140 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -35.259 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -50.327 Dist. restrs. and SS energy: 0.654 (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: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -502.190869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.190869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.275310 (E_RNA) where: Base-Base interactions energy: -380.826 where: short stacking energy: -143.094 Base-Backbone interact. energy: -0.604 local terms energy: -121.845385 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -38.549 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -493.764824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.764824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.235035 (E_RNA) where: Base-Base interactions energy: -365.405 where: short stacking energy: -131.695 Base-Backbone interact. energy: -0.668 local terms energy: -128.161649 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -36.753 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: 1, replica: 6 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -605.417838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.417838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.484519 (E_RNA) where: Base-Base interactions energy: -438.852 where: short stacking energy: -173.780 Base-Backbone interact. energy: -0.575 local terms energy: -166.057501 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -50.813 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -595.591166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.591166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.725288 (E_RNA) where: Base-Base interactions energy: -433.056 where: short stacking energy: -165.521 Base-Backbone interact. energy: -0.031 local terms energy: -162.638381 where: bonds (distance) C4'-P energy: -28.427 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -51.891 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: 2 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -594.467795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.467795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.768440 (E_RNA) where: Base-Base interactions energy: -431.271 where: short stacking energy: -163.618 Base-Backbone interact. energy: -0.252 local terms energy: -163.245887 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -32.829 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -52.687 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: 8 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -576.175603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.175603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.418123 (E_RNA) where: Base-Base interactions energy: -422.678 where: short stacking energy: -158.853 Base-Backbone interact. energy: -0.121 local terms energy: -153.619123 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -50.164 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: 9 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -586.086961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.086961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.486152 (E_RNA) where: Base-Base interactions energy: -425.643 where: short stacking energy: -163.602 Base-Backbone interact. energy: -0.001 local terms energy: -160.841837 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -51.329 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: 5 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -573.027860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.027860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.452945 (E_RNA) where: Base-Base interactions energy: -410.856 where: short stacking energy: -162.914 Base-Backbone interact. energy: -0.001 local terms energy: -163.635788 where: bonds (distance) C4'-P energy: -31.171 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -565.424685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.424685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.747943 (E_RNA) where: Base-Base interactions energy: -404.716 where: short stacking energy: -152.512 Base-Backbone interact. energy: -0.061 local terms energy: -160.971161 where: bonds (distance) C4'-P energy: -33.748 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -49.418 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: 8, replica: 3 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -570.352622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.352622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.720648 (E_RNA) where: Base-Base interactions energy: -424.663 where: short stacking energy: -161.708 Base-Backbone interact. energy: -0.001 local terms energy: -146.056925 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -48.430 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: 9, replica: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -507.185395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.185395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.612114 (E_RNA) where: Base-Base interactions energy: -382.491 where: short stacking energy: -132.825 Base-Backbone interact. energy: 3.223 local terms energy: -128.344332 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -17.919 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -39.448 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: 10, replica: 1 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -473.656153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.656153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.452187 (E_RNA) where: Base-Base interactions energy: -350.379 where: short stacking energy: -130.032 Base-Backbone interact. energy: 1.581 local terms energy: -126.964614 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -20.713 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -39.892 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -610.688181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.688181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.969256 (E_RNA) where: Base-Base interactions energy: -444.001 where: short stacking energy: -171.987 Base-Backbone interact. energy: -0.042 local terms energy: -166.925573 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -52.229 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -605.103830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.103830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.612238 (E_RNA) where: Base-Base interactions energy: -443.826 where: short stacking energy: -173.948 Base-Backbone interact. energy: -0.002 local terms energy: -161.784646 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -36.629 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -47.422 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: 7 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -594.690898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.690898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.004429 (E_RNA) where: Base-Base interactions energy: -430.651 where: short stacking energy: -162.371 Base-Backbone interact. energy: -0.003 local terms energy: -165.506927 where: bonds (distance) C4'-P energy: -31.431 bonds (distance) P-C4' energy: -31.850 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -50.994 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.157 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -590.271921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.271921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.657102 (E_RNA) where: Base-Base interactions energy: -429.013 where: short stacking energy: -164.317 Base-Backbone interact. energy: -0.002 local terms energy: -161.641470 where: bonds (distance) C4'-P energy: -31.624 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -48.378 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: 5, replica: 8 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -571.596424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.596424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.644969 (E_RNA) where: Base-Base interactions energy: -422.406 where: short stacking energy: -163.014 Base-Backbone interact. energy: -0.003 local terms energy: -149.235620 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -12.734 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -51.245 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: 6, replica: 4 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -570.514169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.514169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.015763 (E_RNA) where: Base-Base interactions energy: -417.639 where: short stacking energy: -164.842 Base-Backbone interact. energy: -0.177 local terms energy: -153.200498 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -51.034 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: 7, replica: 5 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -573.852480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.852480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.119640 (E_RNA) where: Base-Base interactions energy: -421.628 where: short stacking energy: -163.155 Base-Backbone interact. energy: -0.002 local terms energy: -152.490353 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -50.995 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: 10 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -520.044037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.044037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.840971 (E_RNA) where: Base-Base interactions energy: -390.059 where: short stacking energy: -141.790 Base-Backbone interact. energy: 0.159 local terms energy: -130.941106 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -24.830 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -38.798 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: 3 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -560.770522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.770522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.366987 (E_RNA) where: Base-Base interactions energy: -421.806 where: short stacking energy: -157.620 Base-Backbone interact. energy: -0.001 local terms energy: -139.560204 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -50.486 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: 10, replica: 1 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -512.975175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.975175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.737751 (E_RNA) where: Base-Base interactions energy: -392.176 where: short stacking energy: -145.787 Base-Backbone interact. energy: 0.502 local terms energy: -122.063125 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -35.890 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -610.038726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.038726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.158639 (E_RNA) where: Base-Base interactions energy: -440.462 where: short stacking energy: -166.007 Base-Backbone interact. energy: -0.000 local terms energy: -169.696600 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -27.709 tors. eta vs tors. theta energy: -50.628 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: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -599.293032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.293032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.336013 (E_RNA) where: Base-Base interactions energy: -440.186 where: short stacking energy: -167.160 Base-Backbone interact. energy: -0.001 local terms energy: -159.149230 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -32.750 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -47.389 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -603.713080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.713080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.042991 (E_RNA) where: Base-Base interactions energy: -436.715 where: short stacking energy: -165.022 Base-Backbone interact. energy: -0.001 local terms energy: -167.327201 where: bonds (distance) C4'-P energy: -29.483 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -50.678 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: 4, replica: 7 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -594.004552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.004552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.121266 (E_RNA) where: Base-Base interactions energy: -428.572 where: short stacking energy: -160.357 Base-Backbone interact. energy: -0.294 local terms energy: -165.255213 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -51.218 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: 5, replica: 4 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -581.803334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.803334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.625465 (E_RNA) where: Base-Base interactions energy: -419.748 where: short stacking energy: -162.430 Base-Backbone interact. energy: -0.469 local terms energy: -162.409150 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -50.932 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: 8 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -561.802606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.802606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.065534 (E_RNA) where: Base-Base interactions energy: -413.765 where: short stacking energy: -161.245 Base-Backbone interact. energy: -0.002 local terms energy: -149.299260 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -47.221 Dist. restrs. and SS energy: 1.263 (S_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: 138 Temperature: 1.200000 Total energy: -569.573178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.573178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.761336 (E_RNA) where: Base-Base interactions energy: -431.004 where: short stacking energy: -169.659 Base-Backbone interact. energy: -0.042 local terms energy: -138.715477 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -20.663 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -48.525 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: 8, replica: 10 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -489.932255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.932255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.590651 (E_RNA) where: Base-Base interactions energy: -369.530 where: short stacking energy: -140.166 Base-Backbone interact. energy: 3.630 local terms energy: -127.689887 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -23.928 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -40.524 Dist. restrs. and SS energy: 3.658 (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: 3 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -551.820343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.820343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.066781 (E_RNA) where: Base-Base interactions energy: -422.537 where: short stacking energy: -160.370 Base-Backbone interact. energy: -0.004 local terms energy: -129.525031 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -15.491 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -47.625 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: 10, replica: 1 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -473.358857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.358857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.286617 (E_RNA) where: Base-Base interactions energy: -363.430 where: short stacking energy: -137.825 Base-Backbone interact. energy: 0.325 local terms energy: -113.181429 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -10.813 tors. eta vs tors. theta energy: -32.838 Dist. restrs. and SS energy: 2.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -612.824848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.824848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.039709 (E_RNA) where: Base-Base interactions energy: -443.649 where: short stacking energy: -173.301 Base-Backbone interact. energy: -0.122 local terms energy: -169.268349 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -52.133 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: 9 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -601.641890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.641890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.773803 (E_RNA) where: Base-Base interactions energy: -434.370 where: short stacking energy: -167.995 Base-Backbone interact. energy: -0.002 local terms energy: -167.402269 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -34.339 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -53.255 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: 6 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -594.754797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.754797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.659956 (E_RNA) where: Base-Base interactions energy: -437.732 where: short stacking energy: -170.136 Base-Backbone interact. energy: -0.004 local terms energy: -157.924115 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -51.867 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: 4, replica: 4 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -584.236243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.236243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.498568 (E_RNA) where: Base-Base interactions energy: -428.457 where: short stacking energy: -159.516 Base-Backbone interact. energy: -0.059 local terms energy: -155.983116 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -51.563 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -580.927140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.927140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.064597 (E_RNA) where: Base-Base interactions energy: -425.421 where: short stacking energy: -160.562 Base-Backbone interact. energy: -0.001 local terms energy: -155.642352 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -33.277 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -47.896 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: 5 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -584.910729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.910729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.060603 (E_RNA) where: Base-Base interactions energy: -428.372 where: short stacking energy: -164.034 Base-Backbone interact. energy: -0.470 local terms energy: -156.218387 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -569.936760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.936760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.302594 (E_RNA) where: Base-Base interactions energy: -410.115 where: short stacking energy: -157.973 Base-Backbone interact. energy: -0.002 local terms energy: -160.186178 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -50.138 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: 8, replica: 3 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -553.346382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.346382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.685548 (E_RNA) where: Base-Base interactions energy: -413.208 where: short stacking energy: -157.419 Base-Backbone interact. energy: -0.004 local terms energy: -140.474458 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -18.159 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -47.722 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: 9, replica: 10 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -502.341454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.341454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.350934 (E_RNA) where: Base-Base interactions energy: -383.351 where: short stacking energy: -137.809 Base-Backbone interact. energy: -0.225 local terms energy: -119.775401 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -15.857 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -39.850 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: 10, replica: 1 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -490.724139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.724139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.808767 (E_RNA) where: Base-Base interactions energy: -362.729 where: short stacking energy: -136.217 Base-Backbone interact. energy: -0.788 local terms energy: -130.826487 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -37.592 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.534 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -603.310790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.310790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.551777 (E_RNA) where: Base-Base interactions energy: -440.132 where: short stacking energy: -171.652 Base-Backbone interact. energy: -0.001 local terms energy: -163.418559 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -36.331 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -50.583 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: 140 Temperature: 0.950000 Total energy: -595.646601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.646601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.999534 (E_RNA) where: Base-Base interactions energy: -438.568 where: short stacking energy: -172.826 Base-Backbone interact. energy: -0.007 local terms energy: -157.425427 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -49.256 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: 6 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -592.572044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.572044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.102767 (E_RNA) where: Base-Base interactions energy: -443.553 where: short stacking energy: -173.479 Base-Backbone interact. energy: -0.607 local terms energy: -148.942468 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -48.377 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: 4 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -583.164124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.164124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.549108 (E_RNA) where: Base-Base interactions energy: -425.325 where: short stacking energy: -167.467 Base-Backbone interact. energy: -0.063 local terms energy: -158.365005 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -49.821 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -585.790516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.790516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.091829 (E_RNA) where: Base-Base interactions energy: -430.301 where: short stacking energy: -169.806 Base-Backbone interact. energy: -0.001 local terms energy: -155.789218 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -49.203 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: 6, replica: 7 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -573.736469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.736469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.814056 (E_RNA) where: Base-Base interactions energy: -417.094 where: short stacking energy: -159.220 Base-Backbone interact. energy: -0.003 local terms energy: -156.717076 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -50.727 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: 7, replica: 3 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -566.787458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.787458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.457064 (E_RNA) where: Base-Base interactions energy: -422.772 where: short stacking energy: -164.204 Base-Backbone interact. energy: -0.001 local terms energy: -144.684381 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -48.100 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: 8, replica: 8 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -560.892939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.892939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.820414 (E_RNA) where: Base-Base interactions energy: -404.677 where: short stacking energy: -158.324 Base-Backbone interact. energy: -0.000 local terms energy: -157.142615 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -49.861 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -493.936259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.936259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.337331 (E_RNA) where: Base-Base interactions energy: -369.959 where: short stacking energy: -136.722 Base-Backbone interact. energy: -0.253 local terms energy: -125.125216 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -38.558 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: 10, replica: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -461.407453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.407453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.058366 (E_RNA) where: Base-Base interactions energy: -356.097 where: short stacking energy: -133.105 Base-Backbone interact. energy: 4.020 local terms energy: -114.981402 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -16.063 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -34.530 Dist. restrs. and SS energy: 5.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -603.772468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.772468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.157654 (E_RNA) where: Base-Base interactions energy: -433.076 where: short stacking energy: -168.234 Base-Backbone interact. energy: -0.001 local terms energy: -171.080544 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -32.067 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -27.836 tors. eta vs tors. theta energy: -51.344 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: 2, replica: 2 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -598.797772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.797772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.094740 (E_RNA) where: Base-Base interactions energy: -443.473 where: short stacking energy: -170.866 Base-Backbone interact. energy: -0.000 local terms energy: -155.621132 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -597.675374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.675374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.952941 (E_RNA) where: Base-Base interactions energy: -432.426 where: short stacking energy: -165.849 Base-Backbone interact. energy: -0.082 local terms energy: -165.444131 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -48.561 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -592.376838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.376838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.645404 (E_RNA) where: Base-Base interactions energy: -430.119 where: short stacking energy: -162.469 Base-Backbone interact. energy: -0.000 local terms energy: -162.525677 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -49.405 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: 5, replica: 4 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -580.443716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.443716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.824244 (E_RNA) where: Base-Base interactions energy: -421.543 where: short stacking energy: -164.710 Base-Backbone interact. energy: 5.980 local terms energy: -167.109181 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -51.342 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.847 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -564.224616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.224616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.519339 (E_RNA) where: Base-Base interactions energy: -416.343 where: short stacking energy: -160.517 Base-Backbone interact. energy: -0.001 local terms energy: -148.175302 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -46.177 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -565.775641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.775641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.291376 (E_RNA) where: Base-Base interactions energy: -413.539 where: short stacking energy: -155.197 Base-Backbone interact. energy: -0.003 local terms energy: -153.485405 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -51.085 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -562.826524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.826524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.405136 (E_RNA) where: Base-Base interactions energy: -417.682 where: short stacking energy: -163.450 Base-Backbone interact. energy: -0.002 local terms energy: -145.720759 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -50.048 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: 9, replica: 1 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -491.574161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.574161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.368542 (E_RNA) where: Base-Base interactions energy: -370.268 where: short stacking energy: -140.547 Base-Backbone interact. energy: 0.636 local terms energy: -122.736566 where: bonds (distance) C4'-P energy: -13.588 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -39.936 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: 10, replica: 10 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -468.697791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.697791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.508584 (E_RNA) where: Base-Base interactions energy: -336.396 where: short stacking energy: -129.075 Base-Backbone interact. energy: 2.080 local terms energy: -136.192237 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -31.712 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -36.395 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -612.041777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.041777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.166170 (E_RNA) where: Base-Base interactions energy: -442.490 where: short stacking energy: -172.322 Base-Backbone interact. energy: -0.007 local terms energy: -169.668953 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -35.410 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -50.273 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -599.677370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.677370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.824405 (E_RNA) where: Base-Base interactions energy: -432.074 where: short stacking energy: -168.966 Base-Backbone interact. energy: -0.000 local terms energy: -167.750570 where: bonds (distance) C4'-P energy: -30.881 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -588.706633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.706633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.019118 (E_RNA) where: Base-Base interactions energy: -431.533 where: short stacking energy: -170.180 Base-Backbone interact. energy: -0.000 local terms energy: -158.647431 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.162 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -583.189275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.189275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.312863 (E_RNA) where: Base-Base interactions energy: -430.484 where: short stacking energy: -163.221 Base-Backbone interact. energy: -0.239 local terms energy: -152.589907 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -50.198 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: 5, replica: 4 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -572.555269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.555269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.892192 (E_RNA) where: Base-Base interactions energy: -416.190 where: short stacking energy: -157.473 Base-Backbone interact. energy: -0.001 local terms energy: -156.929847 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -30.718 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -50.702 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -564.498859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.498859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.611397 (E_RNA) where: Base-Base interactions energy: -420.096 where: short stacking energy: -162.574 Base-Backbone interact. energy: -0.009 local terms energy: -148.656242 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.150 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -566.367364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.367364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.617027 (E_RNA) where: Base-Base interactions energy: -426.015 where: short stacking energy: -167.101 Base-Backbone interact. energy: -0.001 local terms energy: -140.601151 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -45.895 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: 8, replica: 7 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -566.604567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.604567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.537175 (E_RNA) where: Base-Base interactions energy: -406.013 where: short stacking energy: -161.270 Base-Backbone interact. energy: -0.611 local terms energy: -162.123648 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -51.551 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -502.070205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.070205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.856213 (E_RNA) where: Base-Base interactions energy: -371.150 where: short stacking energy: -137.914 Base-Backbone interact. energy: 0.510 local terms energy: -132.215462 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -39.573 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -488.282344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.282344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.550440 (E_RNA) where: Base-Base interactions energy: -352.196 where: short stacking energy: -133.519 Base-Backbone interact. energy: -0.019 local terms energy: -138.334711 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -40.540 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -612.084427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.084427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.163860 (E_RNA) where: Base-Base interactions energy: -439.724 where: short stacking energy: -171.230 Base-Backbone interact. energy: -0.006 local terms energy: -172.433736 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -35.311 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -52.287 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: 5 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -603.939798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.939798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.079947 (E_RNA) where: Base-Base interactions energy: -439.348 where: short stacking energy: -171.188 Base-Backbone interact. energy: -0.022 local terms energy: -164.710169 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -52.120 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -589.799640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.799640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.271519 (E_RNA) where: Base-Base interactions energy: -427.834 where: short stacking energy: -163.533 Base-Backbone interact. energy: -0.001 local terms energy: -162.436871 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -49.321 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: 4, replica: 4 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -585.724867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.724867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.983140 (E_RNA) where: Base-Base interactions energy: -434.110 where: short stacking energy: -168.723 Base-Backbone interact. energy: -0.000 local terms energy: -151.872603 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -50.496 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: 6 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -587.330094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.330094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.731951 (E_RNA) where: Base-Base interactions energy: -433.121 where: short stacking energy: -169.603 Base-Backbone interact. energy: -0.000 local terms energy: -154.610468 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -50.251 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: 3 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -569.341723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.341723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.832138 (E_RNA) where: Base-Base interactions energy: -418.887 where: short stacking energy: -163.834 Base-Backbone interact. energy: -0.001 local terms energy: -151.165548 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -565.025164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.025164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.242729 (E_RNA) where: Base-Base interactions energy: -413.172 where: short stacking energy: -161.019 Base-Backbone interact. energy: -0.000 local terms energy: -152.070083 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -47.984 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: 8, replica: 7 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -562.964274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.964274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.497063 (E_RNA) where: Base-Base interactions energy: -411.430 where: short stacking energy: -162.222 Base-Backbone interact. energy: -0.024 local terms energy: -153.326326 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -47.933 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.283 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -520.478072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.478072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.932555 (E_RNA) where: Base-Base interactions energy: -387.951 where: short stacking energy: -141.047 Base-Backbone interact. energy: -1.120 local terms energy: -131.862181 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -38.200 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: 10, replica: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -471.739901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.739901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.964216 (E_RNA) where: Base-Base interactions energy: -356.087 where: short stacking energy: -127.845 Base-Backbone interact. energy: -1.363 local terms energy: -115.513550 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -34.042 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: 1, replica: 5 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -605.547305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.547305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.873007 (E_RNA) where: Base-Base interactions energy: -437.024 where: short stacking energy: -166.877 Base-Backbone interact. energy: -0.436 local terms energy: -168.413263 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -51.440 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: 2 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -605.139776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.139776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.340220 (E_RNA) where: Base-Base interactions energy: -440.510 where: short stacking energy: -170.797 Base-Backbone interact. energy: -0.002 local terms energy: -164.828437 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -48.484 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: 9 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -586.701638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.701638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.818563 (E_RNA) where: Base-Base interactions energy: -435.403 where: short stacking energy: -161.481 Base-Backbone interact. energy: -0.004 local terms energy: -151.412101 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -48.392 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: 4, replica: 4 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -577.795554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.795554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.233309 (E_RNA) where: Base-Base interactions energy: -424.911 where: short stacking energy: -160.889 Base-Backbone interact. energy: -0.004 local terms energy: -153.317815 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -584.992522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.992522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.166506 (E_RNA) where: Base-Base interactions energy: -432.824 where: short stacking energy: -165.705 Base-Backbone interact. energy: -0.001 local terms energy: -152.341651 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -46.986 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: 6, replica: 3 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -568.427091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.427091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.642352 (E_RNA) where: Base-Base interactions energy: -415.186 where: short stacking energy: -157.393 Base-Backbone interact. energy: -0.000 local terms energy: -153.455892 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -49.350 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: 7, replica: 7 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -572.660591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.660591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.255011 (E_RNA) where: Base-Base interactions energy: -415.936 where: short stacking energy: -156.668 Base-Backbone interact. energy: -0.008 local terms energy: -158.139795 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -50.834 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -545.705371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.705371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.013461 (E_RNA) where: Base-Base interactions energy: -413.830 where: short stacking energy: -157.935 Base-Backbone interact. energy: -0.012 local terms energy: -132.171611 where: bonds (distance) C4'-P energy: -16.091 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -46.074 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: 9, replica: 1 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -506.932825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.932825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.944376 (E_RNA) where: Base-Base interactions energy: -366.884 where: short stacking energy: -142.458 Base-Backbone interact. energy: 1.923 local terms energy: -142.983725 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -43.634 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: 10, replica: 10 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -485.815884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.815884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.385149 (E_RNA) where: Base-Base interactions energy: -365.151 where: short stacking energy: -127.562 Base-Backbone interact. energy: 2.258 local terms energy: -123.492469 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -38.459 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: 1, replica: 5 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -601.308903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.308903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.396978 (E_RNA) where: Base-Base interactions energy: -438.836 where: short stacking energy: -170.390 Base-Backbone interact. energy: -0.002 local terms energy: -162.558888 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -50.404 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: 145 Temperature: 0.950000 Total energy: -593.813453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.813453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.117260 (E_RNA) where: Base-Base interactions energy: -429.549 where: short stacking energy: -164.300 Base-Backbone interact. energy: -0.002 local terms energy: -164.566460 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -607.321102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.321102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.609979 (E_RNA) where: Base-Base interactions energy: -446.500 where: short stacking energy: -174.915 Base-Backbone interact. energy: -0.000 local terms energy: -161.109607 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -26.709 tors. eta vs tors. theta energy: -50.555 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: 145 Temperature: 1.050000 Total energy: -594.673837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.673837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.167859 (E_RNA) where: Base-Base interactions energy: -433.880 where: short stacking energy: -167.228 Base-Backbone interact. energy: -0.001 local terms energy: -161.287202 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -31.602 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -575.074143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.074143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.796208 (E_RNA) where: Base-Base interactions energy: -419.617 where: short stacking energy: -163.574 Base-Backbone interact. energy: -0.301 local terms energy: -156.143144 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -51.900 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -569.250890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.250890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.625372 (E_RNA) where: Base-Base interactions energy: -419.829 where: short stacking energy: -160.493 Base-Backbone interact. energy: 2.384 local terms energy: -153.233436 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -33.981 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -45.779 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.053 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -569.525965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.525965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.841432 (E_RNA) where: Base-Base interactions energy: -417.522 where: short stacking energy: -161.376 Base-Backbone interact. energy: -0.001 local terms energy: -152.318830 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -49.062 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: 8, replica: 8 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -559.833499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.833499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.157788 (E_RNA) where: Base-Base interactions energy: -409.187 where: short stacking energy: -150.453 Base-Backbone interact. energy: -0.069 local terms energy: -150.901747 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -49.793 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: 9, replica: 1 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -508.064460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.064460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.086712 (E_RNA) where: Base-Base interactions energy: -385.216 where: short stacking energy: -139.401 Base-Backbone interact. energy: 1.503 local terms energy: -125.373842 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -39.750 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -503.295041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.295041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.265922 (E_RNA) where: Base-Base interactions energy: -380.640 where: short stacking energy: -134.106 Base-Backbone interact. energy: 0.073 local terms energy: -123.699745 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -15.848 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -37.964 Dist. restrs. and SS energy: 0.971 (S_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: 146 Temperature: 0.900000 Total energy: -598.386359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.386359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.647375 (E_RNA) where: Base-Base interactions energy: -438.402 where: short stacking energy: -170.124 Base-Backbone interact. energy: -0.001 local terms energy: -160.243763 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -49.012 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: 5 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -601.460998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.460998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.570747 (E_RNA) where: Base-Base interactions energy: -442.972 where: short stacking energy: -171.844 Base-Backbone interact. energy: -0.001 local terms energy: -158.598130 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -592.138756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.138756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.434272 (E_RNA) where: Base-Base interactions energy: -432.161 where: short stacking energy: -160.681 Base-Backbone interact. energy: -0.001 local terms energy: -160.272989 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -32.123 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -51.328 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: 4, replica: 2 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -586.052446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.052446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.345982 (E_RNA) where: Base-Base interactions energy: -438.737 where: short stacking energy: -169.770 Base-Backbone interact. energy: -0.010 local terms energy: -147.599637 where: bonds (distance) C4'-P energy: -17.645 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -48.868 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: 4 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -578.019390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.019390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.189891 (E_RNA) where: Base-Base interactions energy: -440.941 where: short stacking energy: -166.747 Base-Backbone interact. energy: -0.248 local terms energy: -139.624362 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -49.328 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.624 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -578.608146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.608146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.259201 (E_RNA) where: Base-Base interactions energy: -423.917 where: short stacking energy: -167.058 Base-Backbone interact. energy: -0.002 local terms energy: -155.539492 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -52.084 Dist. restrs. and SS energy: 0.651 (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: 8 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -569.202538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.202538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.531355 (E_RNA) where: Base-Base interactions energy: -426.439 where: short stacking energy: -159.957 Base-Backbone interact. energy: -0.004 local terms energy: -143.088385 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -47.663 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: 8, replica: 3 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -559.162709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.162709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.465718 (E_RNA) where: Base-Base interactions energy: -420.398 where: short stacking energy: -161.227 Base-Backbone interact. energy: -0.002 local terms energy: -139.066080 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -47.206 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: 10 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -508.883506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.883506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.781983 (E_RNA) where: Base-Base interactions energy: -368.166 where: short stacking energy: -134.366 Base-Backbone interact. energy: -0.338 local terms energy: -142.278010 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -41.237 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -503.456285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.456285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.752732 (E_RNA) where: Base-Base interactions energy: -387.540 where: short stacking energy: -135.371 Base-Backbone interact. energy: 3.358 local terms energy: -119.571001 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -14.021 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -37.399 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: 1, replica: 9 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -598.052421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.052421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.458111 (E_RNA) where: Base-Base interactions energy: -432.869 where: short stacking energy: -171.134 Base-Backbone interact. energy: -0.041 local terms energy: -165.548024 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -36.264 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -599.976401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.976401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.055221 (E_RNA) where: Base-Base interactions energy: -435.799 where: short stacking energy: -169.128 Base-Backbone interact. energy: -0.001 local terms energy: -164.255975 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -50.029 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: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -588.053154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.053154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.241961 (E_RNA) where: Base-Base interactions energy: -438.214 where: short stacking energy: -167.913 Base-Backbone interact. energy: -0.021 local terms energy: -150.521093 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -587.875917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.875917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.928272 (E_RNA) where: Base-Base interactions energy: -427.568 where: short stacking energy: -166.212 Base-Backbone interact. energy: -0.283 local terms energy: -160.077280 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -49.047 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -577.595068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.595068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.778058 (E_RNA) where: Base-Base interactions energy: -433.629 where: short stacking energy: -169.963 Base-Backbone interact. energy: -0.157 local terms energy: -143.991397 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -47.639 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: 6, replica: 8 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -570.117586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.117586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.432102 (E_RNA) where: Base-Base interactions energy: -429.089 where: short stacking energy: -164.067 Base-Backbone interact. energy: -0.003 local terms energy: -141.339292 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -51.251 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: 7, replica: 7 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -568.080372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.080372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.458939 (E_RNA) where: Base-Base interactions energy: -424.889 where: short stacking energy: -163.026 Base-Backbone interact. energy: -0.010 local terms energy: -143.559392 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -47.506 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: 8, replica: 3 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -552.203899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.203899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.431684 (E_RNA) where: Base-Base interactions energy: -406.706 where: short stacking energy: -152.717 Base-Backbone interact. energy: -0.002 local terms energy: -146.118414 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -47.825 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -502.235981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.235981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.745119 (E_RNA) where: Base-Base interactions energy: -371.993 where: short stacking energy: -133.148 Base-Backbone interact. energy: -0.913 local terms energy: -131.839282 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -34.981 Dist. restrs. and SS energy: 2.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -490.679675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.679675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.499829 (E_RNA) where: Base-Base interactions energy: -365.005 where: short stacking energy: -131.454 Base-Backbone interact. energy: -0.092 local terms energy: -126.403301 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -21.463 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -36.481 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: 1, replica: 6 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -603.598216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.598216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.008623 (E_RNA) where: Base-Base interactions energy: -442.382 where: short stacking energy: -169.681 Base-Backbone interact. energy: -0.002 local terms energy: -162.170204 where: bonds (distance) C4'-P energy: -32.663 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -48.552 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -601.745375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.745375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.867090 (E_RNA) where: Base-Base interactions energy: -436.625 where: short stacking energy: -175.203 Base-Backbone interact. energy: -0.244 local terms energy: -164.998258 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -32.173 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -27.852 tors. eta vs tors. theta energy: -49.452 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: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -587.846932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.846932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.970788 (E_RNA) where: Base-Base interactions energy: -433.361 where: short stacking energy: -168.152 Base-Backbone interact. energy: -0.001 local terms energy: -154.608468 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -591.242352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.242352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.395653 (E_RNA) where: Base-Base interactions energy: -426.910 where: short stacking energy: -161.520 Base-Backbone interact. energy: -0.002 local terms energy: -164.818959 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -574.219149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.219149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.739757 (E_RNA) where: Base-Base interactions energy: -426.762 where: short stacking energy: -165.340 Base-Backbone interact. energy: -0.156 local terms energy: -147.821946 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -49.103 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: 6, replica: 8 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -566.881757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.881757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.653778 (E_RNA) where: Base-Base interactions energy: -415.147 where: short stacking energy: -163.062 Base-Backbone interact. energy: -0.044 local terms energy: -152.462422 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -48.151 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: 7, replica: 7 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -565.191294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.191294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.682423 (E_RNA) where: Base-Base interactions energy: -418.023 where: short stacking energy: -164.572 Base-Backbone interact. energy: -0.284 local terms energy: -147.375323 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -50.816 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: 8, replica: 3 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -552.969736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.969736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.330067 (E_RNA) where: Base-Base interactions energy: -408.569 where: short stacking energy: -152.083 Base-Backbone interact. energy: -0.000 local terms energy: -144.760930 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -48.178 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: 9, replica: 1 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -504.090365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.090365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.884198 (E_RNA) where: Base-Base interactions energy: -370.029 where: short stacking energy: -136.820 Base-Backbone interact. energy: -0.948 local terms energy: -134.908057 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -38.716 Dist. restrs. and SS energy: 1.794 (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: 10 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -505.446978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.446978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.937502 (E_RNA) where: Base-Base interactions energy: -379.079 where: short stacking energy: -136.476 Base-Backbone interact. energy: 0.866 local terms energy: -128.724880 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -38.225 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -596.226113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.226113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.295346 (E_RNA) where: Base-Base interactions energy: -435.696 where: short stacking energy: -168.022 Base-Backbone interact. energy: -0.576 local terms energy: -160.023479 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -49.388 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -600.656639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.656639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.842026 (E_RNA) where: Base-Base interactions energy: -436.667 where: short stacking energy: -171.232 Base-Backbone interact. energy: -0.003 local terms energy: -164.172203 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -595.567853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.567853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.982875 (E_RNA) where: Base-Base interactions energy: -436.808 where: short stacking energy: -169.279 Base-Backbone interact. energy: -0.165 local terms energy: -159.010512 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -31.420 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -587.056781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.056781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.520875 (E_RNA) where: Base-Base interactions energy: -424.422 where: short stacking energy: -166.145 Base-Backbone interact. energy: -0.001 local terms energy: -163.098565 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -33.242 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -575.599112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.599112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.930500 (E_RNA) where: Base-Base interactions energy: -422.761 where: short stacking energy: -163.401 Base-Backbone interact. energy: -0.158 local terms energy: -153.012159 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -49.442 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: 6, replica: 7 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -567.077158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.077158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.081190 (E_RNA) where: Base-Base interactions energy: -419.309 where: short stacking energy: -157.053 Base-Backbone interact. energy: 1.038 local terms energy: -148.809499 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.004 (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: 8 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -565.186246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.186246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.108495 (E_RNA) where: Base-Base interactions energy: -419.584 where: short stacking energy: -157.721 Base-Backbone interact. energy: -0.001 local terms energy: -146.523476 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -47.944 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: 1 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -511.743266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.743266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.455516 (E_RNA) where: Base-Base interactions energy: -377.793 where: short stacking energy: -137.651 Base-Backbone interact. energy: 1.567 local terms energy: -136.229196 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -34.666 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: 149 Temperature: 1.300000 Total energy: -542.561680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.561680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.857585 (E_RNA) where: Base-Base interactions energy: -410.050 where: short stacking energy: -155.057 Base-Backbone interact. energy: -0.003 local terms energy: -132.804359 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -48.457 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: 10, replica: 10 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -495.286789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.286789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.274289 (E_RNA) where: Base-Base interactions energy: -365.222 where: short stacking energy: -129.140 Base-Backbone interact. energy: -1.488 local terms energy: -130.564102 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -39.657 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -598.278436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.278436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.638615 (E_RNA) where: Base-Base interactions energy: -438.956 where: short stacking energy: -172.924 Base-Backbone interact. energy: -0.000 local terms energy: -160.292936 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -601.932865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.932865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.240983 (E_RNA) where: Base-Base interactions energy: -441.777 where: short stacking energy: -166.156 Base-Backbone interact. energy: -0.000 local terms energy: -160.463468 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -47.827 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: 3, replica: 4 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -593.875584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.875584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.180250 (E_RNA) where: Base-Base interactions energy: -434.567 where: short stacking energy: -169.633 Base-Backbone interact. energy: -0.001 local terms energy: -160.247563 where: bonds (distance) C4'-P energy: -28.646 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -586.869979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.869979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.307178 (E_RNA) where: Base-Base interactions energy: -426.334 where: short stacking energy: -163.210 Base-Backbone interact. energy: -0.239 local terms energy: -160.734035 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -48.273 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -581.079060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.079060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.310021 (E_RNA) where: Base-Base interactions energy: -422.825 where: short stacking energy: -158.510 Base-Backbone interact. energy: -0.333 local terms energy: -158.152009 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -48.447 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: 6, replica: 7 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -565.663958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.663958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.720695 (E_RNA) where: Base-Base interactions energy: -425.833 where: short stacking energy: -163.838 Base-Backbone interact. energy: -0.003 local terms energy: -140.174714 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -46.583 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -573.257566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.257566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.674596 (E_RNA) where: Base-Base interactions energy: -422.659 where: short stacking energy: -160.914 Base-Backbone interact. energy: -0.016 local terms energy: -151.000302 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -49.683 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: 8, replica: 1 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -525.468624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.468624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.036604 (E_RNA) where: Base-Base interactions energy: -392.231 where: short stacking energy: -149.049 Base-Backbone interact. energy: 8.466 local terms energy: -142.271188 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -42.731 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: 9, replica: 3 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -549.508561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.508561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.818535 (E_RNA) where: Base-Base interactions energy: -415.070 where: short stacking energy: -156.107 Base-Backbone interact. energy: -0.001 local terms energy: -134.747829 where: bonds (distance) C4'-P energy: -17.295 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: -48.353 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: 10, replica: 10 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -480.299970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.299970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.789796 (E_RNA) where: Base-Base interactions energy: -357.862 where: short stacking energy: -121.700 Base-Backbone interact. energy: -0.754 local terms energy: -123.173679 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -36.246 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: 6 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -602.967532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.967532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.015049 (E_RNA) where: Base-Base interactions energy: -442.771 where: short stacking energy: -173.558 Base-Backbone interact. energy: -0.001 local terms energy: -160.243576 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -48.686 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: 5 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -598.447229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.447229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.502224 (E_RNA) where: Base-Base interactions energy: -434.615 where: short stacking energy: -167.146 Base-Backbone interact. energy: -0.413 local terms energy: -163.474412 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -51.404 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: 4 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -598.717011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.717011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.940912 (E_RNA) where: Base-Base interactions energy: -435.299 where: short stacking energy: -175.537 Base-Backbone interact. energy: -0.123 local terms energy: -163.608922 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -31.742 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -592.673666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.673666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.933782 (E_RNA) where: Base-Base interactions energy: -429.747 where: short stacking energy: -167.879 Base-Backbone interact. energy: -0.508 local terms energy: -162.678782 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -49.506 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: 2 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -578.284232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.284232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.351714 (E_RNA) where: Base-Base interactions energy: -416.652 where: short stacking energy: -159.621 Base-Backbone interact. energy: -0.280 local terms energy: -161.420451 where: bonds (distance) C4'-P energy: -29.905 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -51.255 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -573.082066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.082066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.449908 (E_RNA) where: Base-Base interactions energy: -434.773 where: short stacking energy: -167.041 Base-Backbone interact. energy: -0.003 local terms energy: -138.674108 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -13.923 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -47.048 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: 7 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -562.125962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.125962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.738824 (E_RNA) where: Base-Base interactions energy: -423.607 where: short stacking energy: -163.446 Base-Backbone interact. energy: -0.001 local terms energy: -139.902321 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -47.733 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -553.650495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.650495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.130500 (E_RNA) where: Base-Base interactions energy: -401.089 where: short stacking energy: -145.846 Base-Backbone interact. energy: -0.167 local terms energy: -152.874762 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -50.120 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: 9, replica: 1 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -516.449735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.449735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.887817 (E_RNA) where: Base-Base interactions energy: -393.241 where: short stacking energy: -152.412 Base-Backbone interact. energy: 0.915 local terms energy: -124.561268 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -40.360 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: 10, replica: 10 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -493.842493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.842493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.243318 (E_RNA) where: Base-Base interactions energy: -376.568 where: short stacking energy: -135.834 Base-Backbone interact. energy: 5.909 local terms energy: -124.584370 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -17.838 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -40.367 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: 6 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -604.731617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.731617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.092007 (E_RNA) where: Base-Base interactions energy: -435.122 where: short stacking energy: -163.648 Base-Backbone interact. energy: -0.006 local terms energy: -169.964238 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -51.125 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: 5 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -597.945541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.945541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.395660 (E_RNA) where: Base-Base interactions energy: -436.051 where: short stacking energy: -169.961 Base-Backbone interact. energy: -0.001 local terms energy: -162.343601 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -50.132 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: 9 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -592.847915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.847915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.131481 (E_RNA) where: Base-Base interactions energy: -430.829 where: short stacking energy: -168.112 Base-Backbone interact. energy: -0.004 local terms energy: -162.298540 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -50.161 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: 4 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -594.845337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.845337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.066405 (E_RNA) where: Base-Base interactions energy: -440.987 where: short stacking energy: -174.402 Base-Backbone interact. energy: -0.001 local terms energy: -155.221093 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -51.178 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.143 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -574.692229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.692229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.898362 (E_RNA) where: Base-Base interactions energy: -411.593 where: short stacking energy: -159.390 Base-Backbone interact. energy: -0.006 local terms energy: -163.299301 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -47.019 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -567.026505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.026505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.566504 (E_RNA) where: Base-Base interactions energy: -423.541 where: short stacking energy: -160.578 Base-Backbone interact. energy: -0.157 local terms energy: -143.868450 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -50.532 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: 7, replica: 3 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -572.795346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.795346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.303813 (E_RNA) where: Base-Base interactions energy: -419.172 where: short stacking energy: -156.365 Base-Backbone interact. energy: -0.006 local terms energy: -154.126091 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -46.960 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: 8, replica: 7 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -546.508739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.508739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.863716 (E_RNA) where: Base-Base interactions energy: -407.519 where: short stacking energy: -161.256 Base-Backbone interact. energy: -0.008 local terms energy: -139.337024 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -47.373 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: 9, replica: 10 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -507.466329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.466329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.063428 (E_RNA) where: Base-Base interactions energy: -378.317 where: short stacking energy: -136.187 Base-Backbone interact. energy: 1.471 local terms energy: -131.217388 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -38.959 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -519.138742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.138742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.397239 (E_RNA) where: Base-Base interactions energy: -392.007 where: short stacking energy: -142.966 Base-Backbone interact. energy: 2.976 local terms energy: -131.366631 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -37.737 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -608.354992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.354992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.371689 (E_RNA) where: Base-Base interactions energy: -444.894 where: short stacking energy: -175.558 Base-Backbone interact. energy: -0.088 local terms energy: -164.233572 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -597.882880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.882880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.135172 (E_RNA) where: Base-Base interactions energy: -434.834 where: short stacking energy: -167.156 Base-Backbone interact. energy: -0.156 local terms energy: -164.199967 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -48.446 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -591.252368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.252368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.578699 (E_RNA) where: Base-Base interactions energy: -430.869 where: short stacking energy: -163.415 Base-Backbone interact. energy: -0.001 local terms energy: -160.708210 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -52.265 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -574.091570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.091570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.427042 (E_RNA) where: Base-Base interactions energy: -423.253 where: short stacking energy: -161.638 Base-Backbone interact. energy: -0.156 local terms energy: -151.018271 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -50.182 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -580.118973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.118973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.255577 (E_RNA) where: Base-Base interactions energy: -428.222 where: short stacking energy: -164.588 Base-Backbone interact. energy: -0.028 local terms energy: -152.276364 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -568.140786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.140786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.692432 (E_RNA) where: Base-Base interactions energy: -427.377 where: short stacking energy: -166.212 Base-Backbone interact. energy: -0.002 local terms energy: -141.313028 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -47.400 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: 3 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -570.527267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.527267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.957588 (E_RNA) where: Base-Base interactions energy: -427.489 where: short stacking energy: -169.518 Base-Backbone interact. energy: -0.009 local terms energy: -143.459456 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -18.438 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -52.550 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -554.611099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.611099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.828534 (E_RNA) where: Base-Base interactions energy: -421.126 where: short stacking energy: -163.857 Base-Backbone interact. energy: -0.004 local terms energy: -134.117906 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -484.894859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.894859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.840998 (E_RNA) where: Base-Base interactions energy: -366.604 where: short stacking energy: -131.275 Base-Backbone interact. energy: -0.724 local terms energy: -119.512474 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -36.230 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: 10, replica: 1 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -513.712322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.712322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.812993 (E_RNA) where: Base-Base interactions energy: -381.413 where: short stacking energy: -140.191 Base-Backbone interact. energy: -1.818 local terms energy: -131.581875 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -37.138 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: 1, replica: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -601.832650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.832650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.274980 (E_RNA) where: Base-Base interactions energy: -439.348 where: short stacking energy: -169.814 Base-Backbone interact. energy: -0.002 local terms energy: -163.178287 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -27.339 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -608.969708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.969708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.114741 (E_RNA) where: Base-Base interactions energy: -441.576 where: short stacking energy: -170.093 Base-Backbone interact. energy: -0.000 local terms energy: -168.614639 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.076 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -589.127342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.127342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.318211 (E_RNA) where: Base-Base interactions energy: -436.661 where: short stacking energy: -171.304 Base-Backbone interact. energy: -0.598 local terms energy: -152.058764 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -49.687 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: 4, replica: 8 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -571.862745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.862745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.329601 (E_RNA) where: Base-Base interactions energy: -426.240 where: short stacking energy: -165.421 Base-Backbone interact. energy: -0.124 local terms energy: -145.965964 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -49.562 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: 2 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -572.968354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.968354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.626455 (E_RNA) where: Base-Base interactions energy: -417.526 where: short stacking energy: -166.371 Base-Backbone interact. energy: -0.003 local terms energy: -156.097914 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -48.859 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: 6, replica: 4 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -568.083978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.083978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.572945 (E_RNA) where: Base-Base interactions energy: -422.317 where: short stacking energy: -161.685 Base-Backbone interact. energy: -0.007 local terms energy: -146.304270 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -47.620 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -564.766105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.766105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.064215 (E_RNA) where: Base-Base interactions energy: -406.449 where: short stacking energy: -154.891 Base-Backbone interact. energy: -0.883 local terms energy: -157.731591 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -31.237 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -49.813 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -548.102158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.102158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.428969 (E_RNA) where: Base-Base interactions energy: -416.333 where: short stacking energy: -159.310 Base-Backbone interact. energy: -0.006 local terms energy: -132.089440 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -12.503 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -48.219 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: 9, replica: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -499.931159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.931159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.028493 (E_RNA) where: Base-Base interactions energy: -384.851 where: short stacking energy: -146.053 Base-Backbone interact. energy: 0.300 local terms energy: -116.789463 where: bonds (distance) C4'-P energy: -15.869 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -20.740 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -38.566 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -505.470037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.470037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.287755 (E_RNA) where: Base-Base interactions energy: -378.134 where: short stacking energy: -141.446 Base-Backbone interact. energy: 4.136 local terms energy: -133.289419 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -43.559 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -607.877178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.877178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.977128 (E_RNA) where: Base-Base interactions energy: -446.487 where: short stacking energy: -169.487 Base-Backbone interact. energy: -0.003 local terms energy: -162.522214 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -51.292 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.035 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -602.449926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.449926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.826757 (E_RNA) where: Base-Base interactions energy: -433.616 where: short stacking energy: -165.142 Base-Backbone interact. energy: -0.006 local terms energy: -169.204562 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -35.857 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -50.266 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: 6 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -592.793213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.793213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.202900 (E_RNA) where: Base-Base interactions energy: -429.128 where: short stacking energy: -166.446 Base-Backbone interact. energy: -0.001 local terms energy: -164.074375 where: bonds (distance) C4'-P energy: -29.992 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -49.245 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: 2 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -577.955699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.955699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.397035 (E_RNA) where: Base-Base interactions energy: -432.062 where: short stacking energy: -168.548 Base-Backbone interact. energy: -0.010 local terms energy: -146.324882 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -48.259 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: 155 Temperature: 1.100000 Total energy: -573.642199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.642199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.403701 (E_RNA) where: Base-Base interactions energy: -420.591 where: short stacking energy: -160.426 Base-Backbone interact. energy: -0.042 local terms energy: -153.769992 where: bonds (distance) C4'-P energy: -30.411 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -48.475 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: 6, replica: 3 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -571.038598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.038598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.390315 (E_RNA) where: Base-Base interactions energy: -421.809 where: short stacking energy: -168.252 Base-Backbone interact. energy: -0.004 local terms energy: -149.577208 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -47.922 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: 7, replica: 4 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -567.708073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.708073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.029880 (E_RNA) where: Base-Base interactions energy: -417.503 where: short stacking energy: -155.343 Base-Backbone interact. energy: -0.125 local terms energy: -151.732738 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -47.917 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.331 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -520.705452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.705452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.901182 (E_RNA) where: Base-Base interactions energy: -393.110 where: short stacking energy: -146.300 Base-Backbone interact. energy: -0.826 local terms energy: -128.015078 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -38.511 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -560.894820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.894820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.239681 (E_RNA) where: Base-Base interactions energy: -416.544 where: short stacking energy: -158.146 Base-Backbone interact. energy: -0.004 local terms energy: -145.262579 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -497.735161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.735161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.733052 (E_RNA) where: Base-Base interactions energy: -364.816 where: short stacking energy: -129.176 Base-Backbone interact. energy: 1.700 local terms energy: -135.617454 where: bonds (distance) C4'-P energy: -10.322 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -40.091 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: 1, replica: 9 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -608.318098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.318098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.984784 (E_RNA) where: Base-Base interactions energy: -444.188 where: short stacking energy: -174.932 Base-Backbone interact. energy: -0.308 local terms energy: -164.488750 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -51.384 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: 2, replica: 5 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -597.511243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.511243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.800498 (E_RNA) where: Base-Base interactions energy: -430.161 where: short stacking energy: -164.052 Base-Backbone interact. energy: 0.611 local terms energy: -168.255562 where: bonds (distance) C4'-P energy: -30.183 bonds (distance) P-C4' energy: -31.483 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -51.493 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -589.456912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.456912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.018361 (E_RNA) where: Base-Base interactions energy: -433.620 where: short stacking energy: -167.127 Base-Backbone interact. energy: -0.003 local terms energy: -156.395446 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -581.499065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.499065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.861403 (E_RNA) where: Base-Base interactions energy: -424.641 where: short stacking energy: -160.129 Base-Backbone interact. energy: -0.002 local terms energy: -157.238465 where: bonds (distance) C4'-P energy: -29.499 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -578.747122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.747122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.056841 (E_RNA) where: Base-Base interactions energy: -429.881 where: short stacking energy: -162.313 Base-Backbone interact. energy: -0.004 local terms energy: -149.171120 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -48.767 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: 3 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -574.936452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.936452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.043382 (E_RNA) where: Base-Base interactions energy: -427.620 where: short stacking energy: -161.743 Base-Backbone interact. energy: -0.869 local terms energy: -146.554376 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -49.007 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: 7, replica: 4 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -568.131493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.131493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.583435 (E_RNA) where: Base-Base interactions energy: -410.552 where: short stacking energy: -157.597 Base-Backbone interact. energy: -0.001 local terms energy: -158.030213 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -48.782 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: 8, replica: 10 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -523.807236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.807236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.948798 (E_RNA) where: Base-Base interactions energy: -387.156 where: short stacking energy: -145.297 Base-Backbone interact. energy: 2.991 local terms energy: -140.783816 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -40.012 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -552.394006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.394006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.066145 (E_RNA) where: Base-Base interactions energy: -413.987 where: short stacking energy: -154.803 Base-Backbone interact. energy: -0.007 local terms energy: -139.072273 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -46.610 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -505.771977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.771977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.026314 (E_RNA) where: Base-Base interactions energy: -383.785 where: short stacking energy: -144.772 Base-Backbone interact. energy: -0.206 local terms energy: -123.034702 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -16.535 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -38.863 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -603.349980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.349980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.464690 (E_RNA) where: Base-Base interactions energy: -442.506 where: short stacking energy: -171.618 Base-Backbone interact. energy: -0.044 local terms energy: -160.914697 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -50.716 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: 157 Temperature: 0.950000 Total energy: -602.935367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.935367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.143267 (E_RNA) where: Base-Base interactions energy: -440.138 where: short stacking energy: -171.771 Base-Backbone interact. energy: -0.002 local terms energy: -163.003106 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -47.559 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -598.762838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.762838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.903876 (E_RNA) where: Base-Base interactions energy: -435.571 where: short stacking energy: -166.314 Base-Backbone interact. energy: -0.000 local terms energy: -164.023376 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -50.891 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -594.366662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.366662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.597416 (E_RNA) where: Base-Base interactions energy: -442.911 where: short stacking energy: -172.508 Base-Backbone interact. energy: -0.169 local terms energy: -152.473510 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -578.812408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.812408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.783425 (E_RNA) where: Base-Base interactions energy: -428.711 where: short stacking energy: -165.350 Base-Backbone interact. energy: -0.581 local terms energy: -150.491104 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.971 (S_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: 157 Temperature: 1.150000 Total energy: -568.778315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.778315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.075089 (E_RNA) where: Base-Base interactions energy: -418.734 where: short stacking energy: -158.471 Base-Backbone interact. energy: -0.008 local terms energy: -150.333039 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -49.913 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: 7, replica: 3 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -566.713082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.713082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.940768 (E_RNA) where: Base-Base interactions energy: -413.961 where: short stacking energy: -163.343 Base-Backbone interact. energy: -0.005 local terms energy: -152.975169 where: bonds (distance) C4'-P energy: -26.750 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -47.662 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: 8, replica: 7 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -561.518306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.518306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.965636 (E_RNA) where: Base-Base interactions energy: -421.244 where: short stacking energy: -160.095 Base-Backbone interact. energy: -0.004 local terms energy: -140.718107 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -47.520 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: 9, replica: 10 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -501.577406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.577406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.293679 (E_RNA) where: Base-Base interactions energy: -392.287 where: short stacking energy: -147.376 Base-Backbone interact. energy: 3.155 local terms energy: -113.162503 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -9.019 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -36.598 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: 10, replica: 1 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -494.127599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.127599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.917397 (E_RNA) where: Base-Base interactions energy: -374.185 where: short stacking energy: -132.515 Base-Backbone interact. energy: -0.205 local terms energy: -120.527523 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -15.654 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -38.801 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -598.458646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.458646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.697545 (E_RNA) where: Base-Base interactions energy: -435.074 where: short stacking energy: -164.495 Base-Backbone interact. energy: -0.003 local terms energy: -163.620334 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -34.786 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -48.741 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: 158 Temperature: 0.950000 Total energy: -603.185208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.185208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.353213 (E_RNA) where: Base-Base interactions energy: -436.600 where: short stacking energy: -172.307 Base-Backbone interact. energy: -0.001 local terms energy: -166.752900 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -51.119 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -591.198841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.198841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.249284 (E_RNA) where: Base-Base interactions energy: -431.351 where: short stacking energy: -166.305 Base-Backbone interact. energy: -0.290 local terms energy: -159.608206 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -48.634 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -596.699804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.699804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.251040 (E_RNA) where: Base-Base interactions energy: -437.863 where: short stacking energy: -167.342 Base-Backbone interact. energy: -0.395 local terms energy: -158.993543 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -50.910 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -573.760764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.760764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.376073 (E_RNA) where: Base-Base interactions energy: -421.529 where: short stacking energy: -165.618 Base-Backbone interact. energy: 0.097 local terms energy: -152.944228 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -48.282 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: 6, replica: 8 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -562.930883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.930883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.578038 (E_RNA) where: Base-Base interactions energy: -427.623 where: short stacking energy: -166.461 Base-Backbone interact. energy: -0.001 local terms energy: -135.954358 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -47.300 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -568.587944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.587944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.559915 (E_RNA) where: Base-Base interactions energy: -412.545 where: short stacking energy: -157.798 Base-Backbone interact. energy: -0.076 local terms energy: -156.938857 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -49.242 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -568.409301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.409301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.369995 (E_RNA) where: Base-Base interactions energy: -425.691 where: short stacking energy: -167.102 Base-Backbone interact. energy: -0.001 local terms energy: -143.678782 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -48.696 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: 1 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -508.485430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.485430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.021158 (E_RNA) where: Base-Base interactions energy: -380.447 where: short stacking energy: -144.370 Base-Backbone interact. energy: -1.224 local terms energy: -129.350644 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -17.936 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -41.518 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -490.776193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.776193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.683542 (E_RNA) where: Base-Base interactions energy: -370.735 where: short stacking energy: -147.157 Base-Backbone interact. energy: -2.040 local terms energy: -118.908035 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -16.867 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -38.028 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -599.152119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.152119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.746085 (E_RNA) where: Base-Base interactions energy: -438.299 where: short stacking energy: -169.017 Base-Backbone interact. energy: -0.000 local terms energy: -161.446823 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -48.581 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: 2, replica: 6 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -603.328923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.328923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.696928 (E_RNA) where: Base-Base interactions energy: -440.321 where: short stacking energy: -169.929 Base-Backbone interact. energy: -0.002 local terms energy: -163.374111 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -31.593 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -47.875 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -593.591186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.591186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.040660 (E_RNA) where: Base-Base interactions energy: -433.533 where: short stacking energy: -167.092 Base-Backbone interact. energy: -0.280 local terms energy: -160.227463 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -50.535 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: 4, replica: 4 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -576.559208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.559208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.387138 (E_RNA) where: Base-Base interactions energy: -419.086 where: short stacking energy: -162.497 Base-Backbone interact. energy: -0.008 local terms energy: -158.293435 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -49.581 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: 5, replica: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -587.672463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.672463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.755614 (E_RNA) where: Base-Base interactions energy: -434.208 where: short stacking energy: -169.567 Base-Backbone interact. energy: -0.043 local terms energy: -153.504672 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -51.269 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: 6, replica: 7 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -569.492336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.492336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.032618 (E_RNA) where: Base-Base interactions energy: -427.378 where: short stacking energy: -163.755 Base-Backbone interact. energy: -0.215 local terms energy: -142.440336 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -13.564 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -47.783 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: 7, replica: 8 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -559.775673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.775673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.796474 (E_RNA) where: Base-Base interactions energy: -423.130 where: short stacking energy: -161.024 Base-Backbone interact. energy: -0.519 local terms energy: -136.147723 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -19.531 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -48.217 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: 8, replica: 1 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -523.881264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.881264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.470986 (E_RNA) where: Base-Base interactions energy: -388.493 where: short stacking energy: -144.286 Base-Backbone interact. energy: 0.828 local terms energy: -136.806478 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -18.954 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -41.532 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: 9, replica: 3 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -557.169139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.169139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.516817 (E_RNA) where: Base-Base interactions energy: -407.395 where: short stacking energy: -154.251 Base-Backbone interact. energy: -0.125 local terms energy: -149.996263 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -49.716 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: 10, replica: 10 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -511.143143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.143143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.444417 (E_RNA) where: Base-Base interactions energy: -373.775 where: short stacking energy: -138.667 Base-Backbone interact. energy: 0.921 local terms energy: -139.590694 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -40.644 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: 1, replica: 6 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -607.891439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.891439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.990949 (E_RNA) where: Base-Base interactions energy: -440.752 where: short stacking energy: -170.251 Base-Backbone interact. energy: -0.000 local terms energy: -167.238846 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -50.901 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: 2 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -588.660693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.660693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.775625 (E_RNA) where: Base-Base interactions energy: -438.142 where: short stacking energy: -170.315 Base-Backbone interact. energy: -0.043 local terms energy: -150.590820 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -48.283 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: 4 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -580.293212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.293212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.658017 (E_RNA) where: Base-Base interactions energy: -425.245 where: short stacking energy: -163.639 Base-Backbone interact. energy: -0.577 local terms energy: -154.835654 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -588.995704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.995704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.180579 (E_RNA) where: Base-Base interactions energy: -429.813 where: short stacking energy: -167.485 Base-Backbone interact. energy: -0.003 local terms energy: -159.365024 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -579.178458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.178458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.486420 (E_RNA) where: Base-Base interactions energy: -432.277 where: short stacking energy: -163.003 Base-Backbone interact. energy: -0.001 local terms energy: -147.208623 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -49.355 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: 160 Temperature: 1.150000 Total energy: -578.763188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.763188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.015961 (E_RNA) where: Base-Base interactions energy: -439.186 where: short stacking energy: -169.956 Base-Backbone interact. energy: -0.042 local terms energy: -140.775290 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -536.275838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.275838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.422360 (E_RNA) where: Base-Base interactions energy: -401.886 where: short stacking energy: -145.852 Base-Backbone interact. energy: 1.088 local terms energy: -136.624122 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -41.667 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: 8 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -540.969504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.969504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.703275 (E_RNA) where: Base-Base interactions energy: -409.697 where: short stacking energy: -162.453 Base-Backbone interact. energy: -0.003 local terms energy: -132.003069 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -46.106 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: 9, replica: 3 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -535.225490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.225490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.550515 (E_RNA) where: Base-Base interactions energy: -418.481 where: short stacking energy: -158.139 Base-Backbone interact. energy: -0.012 local terms energy: -117.365847 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -9.038 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -42.883 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -505.666869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.666869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.954537 (E_RNA) where: Base-Base interactions energy: -380.500 where: short stacking energy: -145.451 Base-Backbone interact. energy: 1.325 local terms energy: -127.780318 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -37.212 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: 1, replica: 6 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -612.792418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.792418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.851262 (E_RNA) where: Base-Base interactions energy: -442.972 where: short stacking energy: -169.232 Base-Backbone interact. energy: -0.002 local terms energy: -169.877761 where: bonds (distance) C4'-P energy: -32.206 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -51.257 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -606.826943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.826943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.482685 (E_RNA) where: Base-Base interactions energy: -442.705 where: short stacking energy: -173.978 Base-Backbone interact. energy: -0.291 local terms energy: -164.486790 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -48.855 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: 3, replica: 2 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -590.893309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.893309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.131143 (E_RNA) where: Base-Base interactions energy: -438.854 where: short stacking energy: -168.578 Base-Backbone interact. energy: -0.002 local terms energy: -152.275060 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -47.100 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: 7 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -595.327998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.327998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.699193 (E_RNA) where: Base-Base interactions energy: -435.942 where: short stacking energy: -169.054 Base-Backbone interact. energy: -0.002 local terms energy: -160.110486 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -579.840087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.840087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.023845 (E_RNA) where: Base-Base interactions energy: -427.244 where: short stacking energy: -164.408 Base-Backbone interact. energy: -0.003 local terms energy: -152.777169 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -50.395 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -576.902732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.902732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.421309 (E_RNA) where: Base-Base interactions energy: -415.979 where: short stacking energy: -157.585 Base-Backbone interact. energy: -0.631 local terms energy: -161.144401 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -528.783541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.783541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.780818 (E_RNA) where: Base-Base interactions energy: -387.113 where: short stacking energy: -148.649 Base-Backbone interact. energy: 0.281 local terms energy: -142.948711 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -41.077 Dist. restrs. and SS energy: 0.997 (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: 161 Temperature: 1.250000 Total energy: -544.940240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.940240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.319230 (E_RNA) where: Base-Base interactions energy: -402.962 where: short stacking energy: -159.473 Base-Backbone interact. energy: -0.055 local terms energy: -143.305213 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -47.233 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -539.272551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.272551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.795698 (E_RNA) where: Base-Base interactions energy: -400.372 where: short stacking energy: -151.988 Base-Backbone interact. energy: -0.023 local terms energy: -139.399786 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -44.948 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: 10, replica: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -509.222951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.222951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.754280 (E_RNA) where: Base-Base interactions energy: -390.669 where: short stacking energy: -145.970 Base-Backbone interact. energy: 5.719 local terms energy: -124.804361 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -36.948 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: 1, replica: 6 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -611.132008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.132008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.337543 (E_RNA) where: Base-Base interactions energy: -448.681 where: short stacking energy: -176.003 Base-Backbone interact. energy: -0.001 local terms energy: -162.655809 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -595.823174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.823174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.028576 (E_RNA) where: Base-Base interactions energy: -437.801 where: short stacking energy: -167.774 Base-Backbone interact. energy: -0.239 local terms energy: -157.989021 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -49.918 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: 162 Temperature: 1.000000 Total energy: -592.024545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.024545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.104193 (E_RNA) where: Base-Base interactions energy: -430.799 where: short stacking energy: -169.279 Base-Backbone interact. energy: -0.002 local terms energy: -161.420473 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -50.689 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -591.859678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.859678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.089494 (E_RNA) where: Base-Base interactions energy: -435.126 where: short stacking energy: -167.678 Base-Backbone interact. energy: -0.001 local terms energy: -156.962108 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -49.496 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: 5, replica: 5 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -582.167931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.167931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.732468 (E_RNA) where: Base-Base interactions energy: -433.282 where: short stacking energy: -167.157 Base-Backbone interact. energy: -0.122 local terms energy: -149.328034 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -48.088 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -572.008191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.008191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.241936 (E_RNA) where: Base-Base interactions energy: -424.432 where: short stacking energy: -164.889 Base-Backbone interact. energy: -0.016 local terms energy: -147.794124 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -48.651 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: 7, replica: 3 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -562.269325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.269325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.777074 (E_RNA) where: Base-Base interactions energy: -412.079 where: short stacking energy: -158.052 Base-Backbone interact. energy: -0.180 local terms energy: -150.517813 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -49.122 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: 8, replica: 1 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -517.185564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.185564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.010538 (E_RNA) where: Base-Base interactions energy: -380.069 where: short stacking energy: -140.214 Base-Backbone interact. energy: -2.037 local terms energy: -137.904765 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -39.593 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: 9, replica: 8 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -540.826215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.826215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.145763 (E_RNA) where: Base-Base interactions energy: -403.904 where: short stacking energy: -154.626 Base-Backbone interact. energy: -0.506 local terms energy: -136.735776 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -46.881 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -487.023035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.023035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.388745 (E_RNA) where: Base-Base interactions energy: -370.854 where: short stacking energy: -135.060 Base-Backbone interact. energy: 2.082 local terms energy: -119.616408 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -16.133 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -39.449 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: 6 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -599.462147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.462147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.962471 (E_RNA) where: Base-Base interactions energy: -437.150 where: short stacking energy: -168.686 Base-Backbone interact. energy: -0.243 local terms energy: -162.569240 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -49.242 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: 7 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -587.434742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.434742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.751252 (E_RNA) where: Base-Base interactions energy: -437.256 where: short stacking energy: -168.419 Base-Backbone interact. energy: -0.001 local terms energy: -152.396782 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -46.628 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.903 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -587.821370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.821370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.944099 (E_RNA) where: Base-Base interactions energy: -434.753 where: short stacking energy: -163.064 Base-Backbone interact. energy: -0.290 local terms energy: -152.981192 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -48.802 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -584.305123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.305123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.655632 (E_RNA) where: Base-Base interactions energy: -431.608 where: short stacking energy: -166.910 Base-Backbone interact. energy: -0.002 local terms energy: -153.046252 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -572.363762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.363762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.619301 (E_RNA) where: Base-Base interactions energy: -420.168 where: short stacking energy: -160.550 Base-Backbone interact. energy: -0.001 local terms energy: -152.450322 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -50.366 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: 6, replica: 9 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -565.639002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.639002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.927438 (E_RNA) where: Base-Base interactions energy: -422.536 where: short stacking energy: -162.109 Base-Backbone interact. energy: -0.001 local terms energy: -143.390923 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -45.038 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: 3 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -572.408271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.408271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.830917 (E_RNA) where: Base-Base interactions energy: -417.999 where: short stacking energy: -161.421 Base-Backbone interact. energy: -0.001 local terms energy: -154.830861 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -49.526 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: 8, replica: 8 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -558.197309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.197309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.892417 (E_RNA) where: Base-Base interactions energy: -414.927 where: short stacking energy: -163.284 Base-Backbone interact. energy: -0.016 local terms energy: -143.948914 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -48.800 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: 9, replica: 1 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -513.240331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.240331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.362485 (E_RNA) where: Base-Base interactions energy: -375.380 where: short stacking energy: -141.955 Base-Backbone interact. energy: 1.910 local terms energy: -140.893424 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -39.154 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -491.444179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.444179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.308019 (E_RNA) where: Base-Base interactions energy: -381.767 where: short stacking energy: -140.177 Base-Backbone interact. energy: 0.241 local terms energy: -111.781981 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -18.892 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -37.183 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -600.944049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.944049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.159146 (E_RNA) where: Base-Base interactions energy: -439.592 where: short stacking energy: -167.480 Base-Backbone interact. energy: -0.000 local terms energy: -161.566420 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -48.705 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: 7 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -595.748479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.748479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.933749 (E_RNA) where: Base-Base interactions energy: -435.578 where: short stacking energy: -168.246 Base-Backbone interact. energy: -0.004 local terms energy: -160.351826 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -47.907 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -592.951363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.951363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.626792 (E_RNA) where: Base-Base interactions energy: -436.217 where: short stacking energy: -171.769 Base-Backbone interact. energy: -0.122 local terms energy: -157.764823 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -579.172883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.172883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.492472 (E_RNA) where: Base-Base interactions energy: -426.189 where: short stacking energy: -162.097 Base-Backbone interact. energy: -0.391 local terms energy: -152.912320 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -48.977 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: 5, replica: 9 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -575.785166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.785166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.130751 (E_RNA) where: Base-Base interactions energy: -420.270 where: short stacking energy: -161.689 Base-Backbone interact. energy: -0.124 local terms energy: -155.737387 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -48.956 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: 6, replica: 2 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -575.802197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.802197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.253070 (E_RNA) where: Base-Base interactions energy: -423.699 where: short stacking energy: -162.914 Base-Backbone interact. energy: -0.003 local terms energy: -152.551529 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -50.131 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: 8 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -564.500531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.500531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.865819 (E_RNA) where: Base-Base interactions energy: -423.809 where: short stacking energy: -160.522 Base-Backbone interact. energy: -0.001 local terms energy: -141.055603 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -49.616 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: 3 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -569.059462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.059462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.927272 (E_RNA) where: Base-Base interactions energy: -416.614 where: short stacking energy: -162.445 Base-Backbone interact. energy: -0.001 local terms energy: -153.312622 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -48.153 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: 9, replica: 10 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -516.627072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.627072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.285131 (E_RNA) where: Base-Base interactions energy: -389.308 where: short stacking energy: -145.407 Base-Backbone interact. energy: 0.337 local terms energy: -128.330023 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -19.074 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -39.545 Dist. restrs. and SS energy: 0.658 (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: 164 Temperature: 1.350000 Total energy: -500.538362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.538362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.772454 (E_RNA) where: Base-Base interactions energy: -378.770 where: short stacking energy: -139.795 Base-Backbone interact. energy: 0.341 local terms energy: -122.342866 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -40.752 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: 1, replica: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -603.934087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.934087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.948761 (E_RNA) where: Base-Base interactions energy: -436.712 where: short stacking energy: -169.769 Base-Backbone interact. energy: -0.001 local terms energy: -167.235918 where: bonds (distance) C4'-P energy: -34.220 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -51.032 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -600.687779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.687779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.832356 (E_RNA) where: Base-Base interactions energy: -431.719 where: short stacking energy: -169.497 Base-Backbone interact. energy: -0.240 local terms energy: -168.873400 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -33.584 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -28.367 tors. eta vs tors. theta energy: -48.274 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: 3, replica: 7 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -578.555763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.555763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.884310 (E_RNA) where: Base-Base interactions energy: -429.877 where: short stacking energy: -163.462 Base-Backbone interact. energy: -0.027 local terms energy: -148.980425 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -46.365 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: 4 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -575.773914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.773914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.026013 (E_RNA) where: Base-Base interactions energy: -423.618 where: short stacking energy: -165.219 Base-Backbone interact. energy: -0.833 local terms energy: -151.575373 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -575.357020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.357020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.724449 (E_RNA) where: Base-Base interactions energy: -430.588 where: short stacking energy: -168.944 Base-Backbone interact. energy: -0.001 local terms energy: -145.135495 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -49.750 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: 165 Temperature: 1.150000 Total energy: -569.322600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.322600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.710909 (E_RNA) where: Base-Base interactions energy: -424.049 where: short stacking energy: -160.184 Base-Backbone interact. energy: -0.005 local terms energy: -145.656892 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -46.338 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -570.168854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.168854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.673302 (E_RNA) where: Base-Base interactions energy: -423.874 where: short stacking energy: -166.715 Base-Backbone interact. energy: -0.002 local terms energy: -146.797995 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -50.735 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: 8, replica: 3 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -554.224785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.224785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.667938 (E_RNA) where: Base-Base interactions energy: -419.199 where: short stacking energy: -157.457 Base-Backbone interact. energy: -0.122 local terms energy: -135.346854 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: -47.256 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: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -511.008413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.008413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.656527 (E_RNA) where: Base-Base interactions energy: -386.023 where: short stacking energy: -141.557 Base-Backbone interact. energy: 1.664 local terms energy: -127.297244 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -39.110 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: 10, replica: 1 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -492.985004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.985004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.101124 (E_RNA) where: Base-Base interactions energy: -365.807 where: short stacking energy: -136.362 Base-Backbone interact. energy: -0.418 local terms energy: -130.950576 where: bonds (distance) C4'-P energy: -14.882 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -38.671 Dist. restrs. and SS energy: 4.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -599.319941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.319941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.654719 (E_RNA) where: Base-Base interactions energy: -442.057 where: short stacking energy: -168.266 Base-Backbone interact. energy: -0.004 local terms energy: -157.593873 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -49.487 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: 5 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -598.966322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.966322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.266479 (E_RNA) where: Base-Base interactions energy: -432.786 where: short stacking energy: -168.840 Base-Backbone interact. energy: -0.001 local terms energy: -166.479072 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -34.656 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -51.282 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -580.546698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.546698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.078117 (E_RNA) where: Base-Base interactions energy: -431.914 where: short stacking energy: -162.298 Base-Backbone interact. energy: -0.002 local terms energy: -149.162276 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -46.524 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: 4 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -575.106527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.106527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.177837 (E_RNA) where: Base-Base interactions energy: -421.641 where: short stacking energy: -158.908 Base-Backbone interact. energy: -0.060 local terms energy: -154.109769 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -47.057 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -572.648690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.648690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.098290 (E_RNA) where: Base-Base interactions energy: -413.342 where: short stacking energy: -151.251 Base-Backbone interact. energy: -0.227 local terms energy: -159.528920 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -35.239 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -48.462 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: 6, replica: 9 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -572.653571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.653571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.707436 (E_RNA) where: Base-Base interactions energy: -424.491 where: short stacking energy: -161.015 Base-Backbone interact. energy: -0.008 local terms energy: -148.208812 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -47.142 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -559.766540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.766540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.194770 (E_RNA) where: Base-Base interactions energy: -423.830 where: short stacking energy: -161.147 Base-Backbone interact. energy: -0.002 local terms energy: -136.363005 where: bonds (distance) C4'-P energy: -14.352 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -49.394 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: 8, replica: 3 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -556.770755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.770755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.296783 (E_RNA) where: Base-Base interactions energy: -398.341 where: short stacking energy: -148.700 Base-Backbone interact. energy: -0.057 local terms energy: -158.898760 where: bonds (distance) C4'-P energy: -31.100 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -48.146 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: 1 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -495.304159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.304159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.157516 (E_RNA) where: Base-Base interactions energy: -364.755 where: short stacking energy: -137.554 Base-Backbone interact. energy: -0.223 local terms energy: -133.309527 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -19.356 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -36.643 Dist. restrs. and SS energy: 2.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -499.967721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.967721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.106381 (E_RNA) where: Base-Base interactions energy: -370.906 where: short stacking energy: -140.582 Base-Backbone interact. energy: 0.167 local terms energy: -131.367046 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -16.656 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -39.018 Dist. restrs. and SS energy: 2.139 (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: 6 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -605.886865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.886865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.081093 (E_RNA) where: Base-Base interactions energy: -438.307 where: short stacking energy: -173.718 Base-Backbone interact. energy: -0.000 local terms energy: -167.773983 where: bonds (distance) C4'-P energy: -30.670 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -51.323 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: 5 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -606.766026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.766026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.351038 (E_RNA) where: Base-Base interactions energy: -438.542 where: short stacking energy: -169.812 Base-Backbone interact. energy: -0.002 local terms energy: -168.807493 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -29.127 tors. eta vs tors. theta energy: -50.048 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: 3, replica: 7 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -578.665029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.665029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.801374 (E_RNA) where: Base-Base interactions energy: -435.880 where: short stacking energy: -160.973 Base-Backbone interact. energy: -0.001 local terms energy: -142.920482 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -47.233 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: 8 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -578.300508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.300508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.771316 (E_RNA) where: Base-Base interactions energy: -419.453 where: short stacking energy: -159.013 Base-Backbone interact. energy: -0.009 local terms energy: -159.309426 where: bonds (distance) C4'-P energy: -32.105 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -47.410 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -579.631868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.631868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.769939 (E_RNA) where: Base-Base interactions energy: -424.745 where: short stacking energy: -158.329 Base-Backbone interact. energy: -0.001 local terms energy: -155.140149 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -48.110 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -563.692717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.692717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.438718 (E_RNA) where: Base-Base interactions energy: -412.829 where: short stacking energy: -156.624 Base-Backbone interact. energy: -0.190 local terms energy: -151.419831 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -560.487886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.487886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.694410 (E_RNA) where: Base-Base interactions energy: -406.480 where: short stacking energy: -155.458 Base-Backbone interact. energy: -0.002 local terms energy: -154.213159 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -561.189096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.189096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.553659 (E_RNA) where: Base-Base interactions energy: -415.406 where: short stacking energy: -158.673 Base-Backbone interact. energy: -0.331 local terms energy: -145.816466 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -46.103 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: 9, replica: 1 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -502.671562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.671562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.547974 (E_RNA) where: Base-Base interactions energy: -363.560 where: short stacking energy: -132.407 Base-Backbone interact. energy: 0.010 local terms energy: -141.997919 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -36.733 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: 10 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -485.004595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.004595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.630858 (E_RNA) where: Base-Base interactions energy: -360.399 where: short stacking energy: -131.343 Base-Backbone interact. energy: 0.301 local terms energy: -126.532558 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -39.616 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -610.322092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.322092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.470236 (E_RNA) where: Base-Base interactions energy: -442.582 where: short stacking energy: -173.571 Base-Backbone interact. energy: -0.007 local terms energy: -167.880819 where: bonds (distance) C4'-P energy: -30.195 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -51.744 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: 2, replica: 6 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -597.490648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.490648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.812445 (E_RNA) where: Base-Base interactions energy: -439.146 where: short stacking energy: -165.540 Base-Backbone interact. energy: 0.345 local terms energy: -159.011896 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -595.309943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.309943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.478788 (E_RNA) where: Base-Base interactions energy: -436.477 where: short stacking energy: -172.104 Base-Backbone interact. energy: -0.003 local terms energy: -158.999033 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -49.162 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: 7 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -577.553546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.553546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.105165 (E_RNA) where: Base-Base interactions energy: -423.002 where: short stacking energy: -163.877 Base-Backbone interact. energy: -0.001 local terms energy: -155.102201 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -47.859 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -562.161327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.161327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.294908 (E_RNA) where: Base-Base interactions energy: -426.645 where: short stacking energy: -159.050 Base-Backbone interact. energy: -0.009 local terms energy: -136.948668 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -47.542 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.307 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -575.929621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.929621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.000987 (E_RNA) where: Base-Base interactions energy: -426.245 where: short stacking energy: -163.418 Base-Backbone interact. energy: -0.001 local terms energy: -149.754320 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -50.581 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -561.048588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.048588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.411015 (E_RNA) where: Base-Base interactions energy: -420.517 where: short stacking energy: -160.159 Base-Backbone interact. energy: -0.001 local terms energy: -140.892909 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -17.430 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -48.851 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: 8, replica: 9 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -551.284129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.284129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.678710 (E_RNA) where: Base-Base interactions energy: -410.414 where: short stacking energy: -156.578 Base-Backbone interact. energy: -0.019 local terms energy: -141.244984 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -48.959 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: 9, replica: 10 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -514.027232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.027232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.494428 (E_RNA) where: Base-Base interactions energy: -382.058 where: short stacking energy: -141.289 Base-Backbone interact. energy: 1.579 local terms energy: -134.015012 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -40.065 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: 10, replica: 1 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -472.263772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.263772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.369191 (E_RNA) where: Base-Base interactions energy: -347.817 where: short stacking energy: -125.015 Base-Backbone interact. energy: 2.008 local terms energy: -128.559527 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -37.302 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -611.724241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.724241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.829678 (E_RNA) where: Base-Base interactions energy: -442.296 where: short stacking energy: -171.146 Base-Backbone interact. energy: -0.165 local terms energy: -169.368350 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -32.034 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -598.226040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.226040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.470540 (E_RNA) where: Base-Base interactions energy: -440.933 where: short stacking energy: -166.483 Base-Backbone interact. energy: 0.030 local terms energy: -157.567542 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -48.883 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: 8 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -588.814274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.814274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.350296 (E_RNA) where: Base-Base interactions energy: -424.092 where: short stacking energy: -159.815 Base-Backbone interact. energy: -0.000 local terms energy: -165.257903 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -28.828 tors. eta vs tors. theta energy: -49.378 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: 7 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -584.546746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.546746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.810891 (E_RNA) where: Base-Base interactions energy: -430.202 where: short stacking energy: -166.802 Base-Backbone interact. energy: -0.003 local terms energy: -154.605920 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -51.516 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -579.230886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.230886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.705896 (E_RNA) where: Base-Base interactions energy: -426.457 where: short stacking energy: -163.453 Base-Backbone interact. energy: -0.002 local terms energy: -154.052607 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -47.004 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -573.450060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.450060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.948897 (E_RNA) where: Base-Base interactions energy: -429.973 where: short stacking energy: -167.078 Base-Backbone interact. energy: -0.001 local terms energy: -143.974724 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -48.683 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: 7, replica: 3 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -566.933798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.933798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.551081 (E_RNA) where: Base-Base interactions energy: -416.832 where: short stacking energy: -159.878 Base-Backbone interact. energy: -0.004 local terms energy: -150.714691 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -49.389 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: 8, replica: 9 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -565.932135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.932135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.277716 (E_RNA) where: Base-Base interactions energy: -414.307 where: short stacking energy: -157.358 Base-Backbone interact. energy: -0.003 local terms energy: -151.967841 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -48.088 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: 9, replica: 10 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -489.748541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.748541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.282584 (E_RNA) where: Base-Base interactions energy: -360.432 where: short stacking energy: -129.944 Base-Backbone interact. energy: -1.377 local terms energy: -131.474106 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -36.876 Dist. restrs. and SS energy: 3.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -475.669598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.669598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.766533 (E_RNA) where: Base-Base interactions energy: -358.074 where: short stacking energy: -135.959 Base-Backbone interact. energy: -1.205 local terms energy: -119.488039 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -18.804 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -37.911 Dist. restrs. and SS energy: 3.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -598.950180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.950180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.260713 (E_RNA) where: Base-Base interactions energy: -433.180 where: short stacking energy: -161.461 Base-Backbone interact. energy: -0.006 local terms energy: -166.074615 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -35.214 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -49.483 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: 2, replica: 6 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -592.074139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.074139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.316229 (E_RNA) where: Base-Base interactions energy: -431.382 where: short stacking energy: -167.417 Base-Backbone interact. energy: -0.000 local terms energy: -160.934029 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -27.851 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -604.494682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.494682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.991467 (E_RNA) where: Base-Base interactions energy: -435.613 where: short stacking energy: -170.915 Base-Backbone interact. energy: -0.000 local terms energy: -169.378446 where: bonds (distance) C4'-P energy: -32.326 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -51.998 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: 4, replica: 7 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -587.554020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.554020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.591144 (E_RNA) where: Base-Base interactions energy: -430.922 where: short stacking energy: -165.810 Base-Backbone interact. energy: -0.013 local terms energy: -156.656442 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -50.188 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: 5, replica: 2 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -591.219022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.219022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.556738 (E_RNA) where: Base-Base interactions energy: -430.181 where: short stacking energy: -167.340 Base-Backbone interact. energy: -0.000 local terms energy: -161.375188 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -51.352 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: 6, replica: 4 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -563.448040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.448040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.629444 (E_RNA) where: Base-Base interactions energy: -420.205 where: short stacking energy: -158.937 Base-Backbone interact. energy: -0.139 local terms energy: -143.284863 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -48.125 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: 7, replica: 9 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -566.523084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.523084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.769449 (E_RNA) where: Base-Base interactions energy: -419.162 where: short stacking energy: -155.664 Base-Backbone interact. energy: -0.002 local terms energy: -147.605303 where: bonds (distance) C4'-P energy: -28.741 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -51.001 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -554.275934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.275934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.117147 (E_RNA) where: Base-Base interactions energy: -409.024 where: short stacking energy: -155.560 Base-Backbone interact. energy: -0.289 local terms energy: -148.178719 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -46.739 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.375 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -474.784231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.784231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.699415 (E_RNA) where: Base-Base interactions energy: -344.338 where: short stacking energy: -129.945 Base-Backbone interact. energy: -0.278 local terms energy: -133.083835 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -20.630 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -40.897 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: 10, replica: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -480.439851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.439851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.424405 (E_RNA) where: Base-Base interactions energy: -353.569 where: short stacking energy: -133.263 Base-Backbone interact. energy: 0.506 local terms energy: -129.361699 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -38.878 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -609.049194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.049194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.355361 (E_RNA) where: Base-Base interactions energy: -441.580 where: short stacking energy: -168.505 Base-Backbone interact. energy: -0.414 local terms energy: -167.361286 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -28.342 tors. eta vs tors. theta energy: -49.474 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: 8 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -593.122413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.122413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.182260 (E_RNA) where: Base-Base interactions energy: -439.739 where: short stacking energy: -170.362 Base-Backbone interact. energy: -0.247 local terms energy: -153.196401 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -27.053 tors. eta vs tors. theta energy: -51.271 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -594.485784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.485784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.879893 (E_RNA) where: Base-Base interactions energy: -440.844 where: short stacking energy: -172.316 Base-Backbone interact. energy: -0.001 local terms energy: -154.035121 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -580.810287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.810287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.864003 (E_RNA) where: Base-Base interactions energy: -420.099 where: short stacking energy: -163.718 Base-Backbone interact. energy: -0.001 local terms energy: -160.763935 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -49.862 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -570.454641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.454641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.502163 (E_RNA) where: Base-Base interactions energy: -425.738 where: short stacking energy: -161.177 Base-Backbone interact. energy: -0.004 local terms energy: -144.760570 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -48.932 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: 6, replica: 9 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -570.842064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.842064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.984613 (E_RNA) where: Base-Base interactions energy: -418.057 where: short stacking energy: -156.860 Base-Backbone interact. energy: -0.422 local terms energy: -152.505518 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -51.109 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: 4 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -548.887014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.887014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.474476 (E_RNA) where: Base-Base interactions energy: -409.872 where: short stacking energy: -156.709 Base-Backbone interact. energy: -0.001 local terms energy: -140.372356 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -48.027 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -572.390125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.390125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.440674 (E_RNA) where: Base-Base interactions energy: -427.898 where: short stacking energy: -165.387 Base-Backbone interact. energy: -0.067 local terms energy: -144.475580 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -48.731 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: 9, replica: 1 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -489.901238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.901238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.965351 (E_RNA) where: Base-Base interactions energy: -364.861 where: short stacking energy: -132.780 Base-Backbone interact. energy: 3.156 local terms energy: -132.260277 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -39.291 Dist. restrs. and SS energy: 4.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -489.871377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.871377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.467485 (E_RNA) where: Base-Base interactions energy: -361.949 where: short stacking energy: -130.393 Base-Backbone interact. energy: -1.003 local terms energy: -127.514897 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -35.665 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: 1, replica: 5 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -607.226444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.226444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.412214 (E_RNA) where: Base-Base interactions energy: -440.170 where: short stacking energy: -173.083 Base-Backbone interact. energy: -0.618 local terms energy: -166.624292 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -51.060 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: 8 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -590.293552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.293552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.355694 (E_RNA) where: Base-Base interactions energy: -438.066 where: short stacking energy: -165.061 Base-Backbone interact. energy: -0.292 local terms energy: -151.997247 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -49.144 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: 2 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -598.000404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.000404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.130295 (E_RNA) where: Base-Base interactions energy: -437.787 where: short stacking energy: -171.855 Base-Backbone interact. energy: -0.002 local terms energy: -160.341860 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -50.468 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -588.771732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.771732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.203014 (E_RNA) where: Base-Base interactions energy: -436.479 where: short stacking energy: -172.124 Base-Backbone interact. energy: -0.243 local terms energy: -152.480636 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -46.354 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: 5, replica: 9 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -582.860844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.860844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.459941 (E_RNA) where: Base-Base interactions energy: -422.779 where: short stacking energy: -164.232 Base-Backbone interact. energy: -0.001 local terms energy: -160.790131 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -574.132431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.132431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.454149 (E_RNA) where: Base-Base interactions energy: -419.209 where: short stacking energy: -158.203 Base-Backbone interact. energy: -0.001 local terms energy: -155.244006 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -50.774 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -557.046885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.046885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.724531 (E_RNA) where: Base-Base interactions energy: -413.768 where: short stacking energy: -158.743 Base-Backbone interact. energy: -0.003 local terms energy: -144.373282 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -554.087269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.087269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.223069 (E_RNA) where: Base-Base interactions energy: -409.625 where: short stacking energy: -150.094 Base-Backbone interact. energy: -0.002 local terms energy: -144.595798 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -47.865 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: 10 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -500.963098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.963098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.643334 (E_RNA) where: Base-Base interactions energy: -367.671 where: short stacking energy: -138.150 Base-Backbone interact. energy: 0.470 local terms energy: -134.442421 where: bonds (distance) C4'-P energy: -30.369 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -38.444 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: 10, replica: 1 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -486.409510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.409510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.321508 (E_RNA) where: Base-Base interactions energy: -379.287 where: short stacking energy: -143.250 Base-Backbone interact. energy: -0.337 local terms energy: -107.696859 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -9.462 tors. eta vs tors. theta energy: -39.436 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: 1, replica: 5 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -615.135149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.135149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.523832 (E_RNA) where: Base-Base interactions energy: -447.744 where: short stacking energy: -173.208 Base-Backbone interact. energy: -0.000 local terms energy: -167.779733 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -35.150 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -52.033 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: 173 Temperature: 0.950000 Total energy: -599.509375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.509375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.808633 (E_RNA) where: Base-Base interactions energy: -435.650 where: short stacking energy: -166.090 Base-Backbone interact. energy: -0.057 local terms energy: -164.101893 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -51.518 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: 8 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -581.968889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.968889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.110484 (E_RNA) where: Base-Base interactions energy: -431.817 where: short stacking energy: -160.217 Base-Backbone interact. energy: -0.001 local terms energy: -150.292989 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -50.655 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: 9 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -586.949164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.949164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.034968 (E_RNA) where: Base-Base interactions energy: -432.316 where: short stacking energy: -166.487 Base-Backbone interact. energy: -0.001 local terms energy: -154.718362 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -51.103 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: 6 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -578.652851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.652851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.871021 (E_RNA) where: Base-Base interactions energy: -426.606 where: short stacking energy: -168.789 Base-Backbone interact. energy: -0.019 local terms energy: -152.245472 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -46.732 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: 173 Temperature: 1.150000 Total energy: -579.399712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.399712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.787429 (E_RNA) where: Base-Base interactions energy: -423.102 where: short stacking energy: -165.854 Base-Backbone interact. energy: 1.511 local terms energy: -158.366424 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -579.894099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.894099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.089213 (E_RNA) where: Base-Base interactions energy: -430.510 where: short stacking energy: -169.293 Base-Backbone interact. energy: -0.001 local terms energy: -149.578334 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -49.771 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: 8, replica: 10 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -500.057835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.057835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.168860 (E_RNA) where: Base-Base interactions energy: -378.494 where: short stacking energy: -140.981 Base-Backbone interact. energy: 1.163 local terms energy: -124.838507 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -15.485 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -42.199 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -548.789595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.789595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.242086 (E_RNA) where: Base-Base interactions energy: -416.569 where: short stacking energy: -157.963 Base-Backbone interact. energy: -0.539 local terms energy: -132.134448 where: bonds (distance) C4'-P energy: -14.171 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -46.631 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: 1 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -492.695666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.695666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.374996 (E_RNA) where: Base-Base interactions energy: -362.191 where: short stacking energy: -134.116 Base-Backbone interact. energy: 0.814 local terms energy: -131.997853 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -39.273 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: 1, replica: 2 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -598.710601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.710601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.005096 (E_RNA) where: Base-Base interactions energy: -434.478 where: short stacking energy: -169.680 Base-Backbone interact. energy: -0.041 local terms energy: -164.485703 where: bonds (distance) C4'-P energy: -30.622 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -51.403 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: 5 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -600.076101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.076101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.357132 (E_RNA) where: Base-Base interactions energy: -439.576 where: short stacking energy: -170.860 Base-Backbone interact. energy: -0.045 local terms energy: -160.736973 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -48.987 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -594.634252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.634252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.058021 (E_RNA) where: Base-Base interactions energy: -438.025 where: short stacking energy: -165.533 Base-Backbone interact. energy: 0.537 local terms energy: -157.569987 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -35.241 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -584.920394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.920394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.132207 (E_RNA) where: Base-Base interactions energy: -429.647 where: short stacking energy: -166.133 Base-Backbone interact. energy: -0.043 local terms energy: -155.441875 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -46.562 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -593.485237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.485237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.741522 (E_RNA) where: Base-Base interactions energy: -435.686 where: short stacking energy: -167.313 Base-Backbone interact. energy: -0.001 local terms energy: -158.054368 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -50.248 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: 6, replica: 6 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -564.680583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.680583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.229377 (E_RNA) where: Base-Base interactions energy: -414.592 where: short stacking energy: -159.388 Base-Backbone interact. energy: -0.231 local terms energy: -150.406787 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -51.020 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: 3 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -567.350054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.350054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.415869 (E_RNA) where: Base-Base interactions energy: -434.225 where: short stacking energy: -166.919 Base-Backbone interact. energy: -0.017 local terms energy: -133.578534 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -15.146 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -47.747 Dist. restrs. and SS energy: 0.066 (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: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -515.417270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.417270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.628489 (E_RNA) where: Base-Base interactions energy: -389.056 where: short stacking energy: -143.924 Base-Backbone interact. energy: -1.056 local terms energy: -126.516573 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -37.728 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: 4 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -555.931190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.931190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.232777 (E_RNA) where: Base-Base interactions energy: -403.380 where: short stacking energy: -149.762 Base-Backbone interact. energy: -0.000 local terms energy: -152.852893 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -46.930 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: 10, replica: 1 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -483.606552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.606552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.544946 (E_RNA) where: Base-Base interactions energy: -387.463 where: short stacking energy: -139.040 Base-Backbone interact. energy: 5.789 local terms energy: -107.871446 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -12.409 tors. eta vs tors. theta energy: -36.621 Dist. restrs. and SS energy: 5.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -605.062431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.062431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.474289 (E_RNA) where: Base-Base interactions energy: -441.981 where: short stacking energy: -173.114 Base-Backbone interact. energy: -0.001 local terms energy: -163.491411 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -31.483 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -49.223 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: 2, replica: 9 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -600.451364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.451364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.710744 (E_RNA) where: Base-Base interactions energy: -437.585 where: short stacking energy: -172.927 Base-Backbone interact. energy: -0.394 local terms energy: -162.731392 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -34.934 flat angles P-C4'-P energy: -27.816 tors. eta vs tors. theta energy: -51.577 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: 3, replica: 5 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -585.501376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.501376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.728232 (E_RNA) where: Base-Base interactions energy: -423.510 where: short stacking energy: -164.225 Base-Backbone interact. energy: -0.000 local terms energy: -162.218042 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -31.528 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -49.714 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: 8 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -584.141539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.141539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.375240 (E_RNA) where: Base-Base interactions energy: -427.854 where: short stacking energy: -167.754 Base-Backbone interact. energy: -0.150 local terms energy: -156.371362 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -51.459 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: 5, replica: 7 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -597.214503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.214503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.489335 (E_RNA) where: Base-Base interactions energy: -435.816 where: short stacking energy: -169.380 Base-Backbone interact. energy: -0.001 local terms energy: -162.344084 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -35.441 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -50.499 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -574.981840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.981840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.274678 (E_RNA) where: Base-Base interactions energy: -424.007 where: short stacking energy: -161.310 Base-Backbone interact. energy: -0.003 local terms energy: -151.265179 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -50.757 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: 7, replica: 6 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -561.818676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.818676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.016254 (E_RNA) where: Base-Base interactions energy: -422.974 where: short stacking energy: -163.748 Base-Backbone interact. energy: -0.006 local terms energy: -139.036316 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -48.243 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: 8, replica: 4 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -557.407361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.407361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.618589 (E_RNA) where: Base-Base interactions energy: -410.449 where: short stacking energy: -164.907 Base-Backbone interact. energy: -0.000 local terms energy: -147.168913 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -50.435 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: 9, replica: 10 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -510.325539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.325539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.803508 (E_RNA) where: Base-Base interactions energy: -380.749 where: short stacking energy: -140.456 Base-Backbone interact. energy: 0.765 local terms energy: -130.819170 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -39.280 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: 10, replica: 1 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -467.163508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.163508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.801205 (E_RNA) where: Base-Base interactions energy: -351.882 where: short stacking energy: -129.741 Base-Backbone interact. energy: -0.476 local terms energy: -118.443818 where: bonds (distance) C4'-P energy: -14.231 bonds (distance) P-C4' energy: -16.827 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -35.853 Dist. restrs. and SS energy: 3.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -603.506416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.506416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.832717 (E_RNA) where: Base-Base interactions energy: -438.892 where: short stacking energy: -169.881 Base-Backbone interact. energy: -0.001 local terms energy: -164.939097 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -49.457 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: 2 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -596.415927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.415927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.661908 (E_RNA) where: Base-Base interactions energy: -434.470 where: short stacking energy: -168.803 Base-Backbone interact. energy: -0.413 local terms energy: -161.778373 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -605.737065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.737065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.843687 (E_RNA) where: Base-Base interactions energy: -443.818 where: short stacking energy: -175.023 Base-Backbone interact. energy: -0.001 local terms energy: -162.024582 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -50.566 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: 8 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -580.621646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.621646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.994132 (E_RNA) where: Base-Base interactions energy: -427.213 where: short stacking energy: -163.588 Base-Backbone interact. energy: -0.003 local terms energy: -153.778280 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -48.779 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: 5, replica: 7 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -600.357453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.357453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.480631 (E_RNA) where: Base-Base interactions energy: -443.112 where: short stacking energy: -169.762 Base-Backbone interact. energy: -0.000 local terms energy: -157.368343 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -49.857 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: 6, replica: 3 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -568.674527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.674527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.877777 (E_RNA) where: Base-Base interactions energy: -425.391 where: short stacking energy: -157.202 Base-Backbone interact. energy: -0.001 local terms energy: -143.485121 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -47.940 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: 7, replica: 4 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -564.830125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.830125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.077713 (E_RNA) where: Base-Base interactions energy: -411.850 where: short stacking energy: -163.243 Base-Backbone interact. energy: -0.007 local terms energy: -153.221111 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -50.030 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: 8, replica: 6 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -564.455458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.455458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.065352 (E_RNA) where: Base-Base interactions energy: -419.248 where: short stacking energy: -160.683 Base-Backbone interact. energy: -0.253 local terms energy: -145.564520 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -45.139 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: 10 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -484.384565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.384565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.018890 (E_RNA) where: Base-Base interactions energy: -364.282 where: short stacking energy: -130.536 Base-Backbone interact. energy: 1.162 local terms energy: -123.018098 where: bonds (distance) C4'-P energy: -12.061 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -38.613 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -498.828154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.828154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.085513 (E_RNA) where: Base-Base interactions energy: -372.722 where: short stacking energy: -140.451 Base-Backbone interact. energy: -0.559 local terms energy: -129.112815 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -40.137 Dist. restrs. and SS energy: 3.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -604.002847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.002847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.172111 (E_RNA) where: Base-Base interactions energy: -440.104 where: short stacking energy: -169.253 Base-Backbone interact. energy: -0.082 local terms energy: -163.986026 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -50.276 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: 2 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -596.818106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.818106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.208003 (E_RNA) where: Base-Base interactions energy: -438.093 where: short stacking energy: -170.998 Base-Backbone interact. energy: -0.002 local terms energy: -159.113796 where: bonds (distance) C4'-P energy: -29.620 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -49.306 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: 3, replica: 5 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -594.505823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.505823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.711164 (E_RNA) where: Base-Base interactions energy: -437.917 where: short stacking energy: -169.228 Base-Backbone interact. energy: -0.577 local terms energy: -156.217346 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -51.741 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -590.149481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.149481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.821341 (E_RNA) where: Base-Base interactions energy: -426.979 where: short stacking energy: -167.934 Base-Backbone interact. energy: -0.005 local terms energy: -164.620802 where: bonds (distance) C4'-P energy: -31.935 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -589.539649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.539649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.993872 (E_RNA) where: Base-Base interactions energy: -435.643 where: short stacking energy: -164.256 Base-Backbone interact. energy: -0.002 local terms energy: -154.349336 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -574.149281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.149281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.277303 (E_RNA) where: Base-Base interactions energy: -422.718 where: short stacking energy: -159.933 Base-Backbone interact. energy: -0.001 local terms energy: -151.558183 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -47.895 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -562.002582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.002582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.298913 (E_RNA) where: Base-Base interactions energy: -428.889 where: short stacking energy: -165.098 Base-Backbone interact. energy: -0.016 local terms energy: -133.393853 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -46.144 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: 8, replica: 6 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -554.419709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.419709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.771343 (E_RNA) where: Base-Base interactions energy: -411.959 where: short stacking energy: -157.926 Base-Backbone interact. energy: -0.003 local terms energy: -142.810152 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -47.372 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: 9, replica: 10 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -503.287576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.287576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.208372 (E_RNA) where: Base-Base interactions energy: -372.630 where: short stacking energy: -133.469 Base-Backbone interact. energy: 0.356 local terms energy: -131.934407 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -39.775 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -500.961581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.961581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.719710 (E_RNA) where: Base-Base interactions energy: -365.143 where: short stacking energy: -138.770 Base-Backbone interact. energy: -0.799 local terms energy: -141.300279 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -36.415 Dist. restrs. and SS energy: 5.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -613.614057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.614057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.935062 (E_RNA) where: Base-Base interactions energy: -446.460 where: short stacking energy: -171.468 Base-Backbone interact. energy: -0.042 local terms energy: -167.432718 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -49.918 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: 178 Temperature: 0.950000 Total energy: -596.537183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.537183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.892983 (E_RNA) where: Base-Base interactions energy: -439.896 where: short stacking energy: -169.769 Base-Backbone interact. energy: -0.156 local terms energy: -156.840172 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -34.616 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -49.905 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: 5 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -597.326304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.326304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.490853 (E_RNA) where: Base-Base interactions energy: -431.652 where: short stacking energy: -164.050 Base-Backbone interact. energy: -0.002 local terms energy: -165.836211 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -27.599 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -589.220345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.220345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.467109 (E_RNA) where: Base-Base interactions energy: -427.392 where: short stacking energy: -166.519 Base-Backbone interact. energy: -0.057 local terms energy: -162.018626 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -31.863 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -51.252 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: 5, replica: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -573.753797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.753797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.112046 (E_RNA) where: Base-Base interactions energy: -416.406 where: short stacking energy: -157.318 Base-Backbone interact. energy: -0.000 local terms energy: -157.705981 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -51.999 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: 6, replica: 8 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -575.252471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.252471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.847802 (E_RNA) where: Base-Base interactions energy: -429.393 where: short stacking energy: -171.156 Base-Backbone interact. energy: -0.005 local terms energy: -146.771899 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -565.091209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.091209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.208451 (E_RNA) where: Base-Base interactions energy: -422.447 where: short stacking energy: -159.122 Base-Backbone interact. energy: -0.157 local terms energy: -142.604141 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -49.138 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: 8, replica: 3 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -552.607824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.607824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.918555 (E_RNA) where: Base-Base interactions energy: -415.760 where: short stacking energy: -161.247 Base-Backbone interact. energy: -0.006 local terms energy: -137.151936 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -47.555 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: 9, replica: 1 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -498.529839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.529839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.929389 (E_RNA) where: Base-Base interactions energy: -372.460 where: short stacking energy: -136.633 Base-Backbone interact. energy: 0.693 local terms energy: -128.583815 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -40.475 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -501.144681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.144681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.512267 (E_RNA) where: Base-Base interactions energy: -366.879 where: short stacking energy: -145.499 Base-Backbone interact. energy: -0.873 local terms energy: -134.760085 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -37.051 Dist. restrs. and SS energy: 1.368 (S_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: 179 Temperature: 0.900000 Total energy: -603.655867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.655867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.810548 (E_RNA) where: Base-Base interactions energy: -438.689 where: short stacking energy: -166.491 Base-Backbone interact. energy: -0.001 local terms energy: -165.120771 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -50.678 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -600.005831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.005831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.232925 (E_RNA) where: Base-Base interactions energy: -436.417 where: short stacking energy: -164.981 Base-Backbone interact. energy: -0.019 local terms energy: -163.796530 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -49.003 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -595.314500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.314500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.456972 (E_RNA) where: Base-Base interactions energy: -435.788 where: short stacking energy: -167.621 Base-Backbone interact. energy: -0.002 local terms energy: -159.667343 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -50.562 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: 179 Temperature: 1.050000 Total energy: -586.633987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.633987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.906323 (E_RNA) where: Base-Base interactions energy: -423.462 where: short stacking energy: -167.558 Base-Backbone interact. energy: -0.238 local terms energy: -163.206138 where: bonds (distance) C4'-P energy: -32.112 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -48.667 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: 5, replica: 7 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -585.219689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.219689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.659025 (E_RNA) where: Base-Base interactions energy: -430.990 where: short stacking energy: -169.402 Base-Backbone interact. energy: -0.027 local terms energy: -155.456523 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -567.868201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.868201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.057747 (E_RNA) where: Base-Base interactions energy: -420.319 where: short stacking energy: -161.045 Base-Backbone interact. energy: -0.000 local terms energy: -147.738955 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -49.635 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: 7, replica: 8 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -570.736793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.736793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.830081 (E_RNA) where: Base-Base interactions energy: -424.575 where: short stacking energy: -166.809 Base-Backbone interact. energy: -0.010 local terms energy: -146.245038 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -560.309853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.309853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.927030 (E_RNA) where: Base-Base interactions energy: -409.939 where: short stacking energy: -156.549 Base-Backbone interact. energy: -0.001 local terms energy: -150.986810 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -47.459 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: 1 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -498.724407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.724407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.503900 (E_RNA) where: Base-Base interactions energy: -366.840 where: short stacking energy: -143.147 Base-Backbone interact. energy: -0.451 local terms energy: -132.213247 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -37.077 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: 10, replica: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -484.409677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.409677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.736578 (E_RNA) where: Base-Base interactions energy: -368.139 where: short stacking energy: -136.756 Base-Backbone interact. energy: -0.831 local terms energy: -116.766588 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -36.731 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -605.116230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.116230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.289389 (E_RNA) where: Base-Base interactions energy: -445.368 where: short stacking energy: -174.352 Base-Backbone interact. energy: -0.003 local terms energy: -159.918628 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -51.481 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: 9 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -604.708753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.708753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.978606 (E_RNA) where: Base-Base interactions energy: -440.899 where: short stacking energy: -167.990 Base-Backbone interact. energy: -0.000 local terms energy: -164.079041 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -27.569 tors. eta vs tors. theta energy: -49.199 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: 2 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -592.695437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.695437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.494610 (E_RNA) where: Base-Base interactions energy: -435.746 where: short stacking energy: -167.880 Base-Backbone interact. energy: -0.029 local terms energy: -157.719585 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -51.613 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: 4, replica: 4 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -593.188540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.188540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.395072 (E_RNA) where: Base-Base interactions energy: -435.077 where: short stacking energy: -166.418 Base-Backbone interact. energy: -0.000 local terms energy: -158.317348 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -50.490 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: 5, replica: 6 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -579.754054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.754054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.009433 (E_RNA) where: Base-Base interactions energy: -426.221 where: short stacking energy: -162.705 Base-Backbone interact. energy: -0.002 local terms energy: -153.786898 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -51.101 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: 6, replica: 7 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -560.430808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.430808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.565699 (E_RNA) where: Base-Base interactions energy: -418.422 where: short stacking energy: -155.477 Base-Backbone interact. energy: -0.010 local terms energy: -142.133662 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -48.378 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: 7, replica: 3 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -566.240275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.240275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.459650 (E_RNA) where: Base-Base interactions energy: -419.487 where: short stacking energy: -154.780 Base-Backbone interact. energy: -0.003 local terms energy: -146.969988 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -51.217 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: 8, replica: 8 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -561.360691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.360691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.701291 (E_RNA) where: Base-Base interactions energy: -416.623 where: short stacking energy: -155.892 Base-Backbone interact. energy: -0.007 local terms energy: -145.071975 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -50.239 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: 9, replica: 1 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -491.313010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.313010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.647356 (E_RNA) where: Base-Base interactions energy: -361.225 where: short stacking energy: -136.659 Base-Backbone interact. energy: -0.115 local terms energy: -134.306934 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -39.828 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: 10 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -484.546598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.546598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.282382 (E_RNA) where: Base-Base interactions energy: -362.443 where: short stacking energy: -136.444 Base-Backbone interact. energy: 0.296 local terms energy: -125.135099 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -21.596 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -37.662 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: 1, replica: 5 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -613.665327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.665327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.968930 (E_RNA) where: Base-Base interactions energy: -437.924 where: short stacking energy: -172.168 Base-Backbone interact. energy: -0.249 local terms energy: -175.796459 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -34.697 flat angles C4'-P-C4' energy: -35.122 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -53.484 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: 2, replica: 2 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -596.024049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.024049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.242228 (E_RNA) where: Base-Base interactions energy: -430.888 where: short stacking energy: -166.497 Base-Backbone interact. energy: -0.413 local terms energy: -164.941454 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -28.706 tors. eta vs tors. theta energy: -48.988 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: 9 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -594.818817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.818817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.984968 (E_RNA) where: Base-Base interactions energy: -434.171 where: short stacking energy: -167.564 Base-Backbone interact. energy: -0.406 local terms energy: -160.407651 where: bonds (distance) C4'-P energy: -31.086 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -51.609 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: 4 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -584.326523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.326523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.875915 (E_RNA) where: Base-Base interactions energy: -425.363 where: short stacking energy: -161.732 Base-Backbone interact. energy: -0.001 local terms energy: -159.511062 where: bonds (distance) C4'-P energy: -30.418 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -578.678881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.678881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.004798 (E_RNA) where: Base-Base interactions energy: -429.772 where: short stacking energy: -170.265 Base-Backbone interact. energy: -0.005 local terms energy: -149.227662 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -46.651 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: 6, replica: 3 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -555.158106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.158106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.655342 (E_RNA) where: Base-Base interactions energy: -421.183 where: short stacking energy: -163.004 Base-Backbone interact. energy: -0.003 local terms energy: -134.469444 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -48.580 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: 7, replica: 7 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -560.100697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.100697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.281542 (E_RNA) where: Base-Base interactions energy: -421.775 where: short stacking energy: -166.088 Base-Backbone interact. energy: 0.204 local terms energy: -138.710681 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -45.080 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: 8, replica: 8 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -553.093033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.093033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.702855 (E_RNA) where: Base-Base interactions energy: -414.521 where: short stacking energy: -158.408 Base-Backbone interact. energy: -0.010 local terms energy: -139.171320 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -50.976 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: 1 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -505.301504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.301504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.473801 (E_RNA) where: Base-Base interactions energy: -374.798 where: short stacking energy: -138.229 Base-Backbone interact. energy: 0.257 local terms energy: -132.002170 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -37.601 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -476.559023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.559023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.369819 (E_RNA) where: Base-Base interactions energy: -364.093 where: short stacking energy: -138.104 Base-Backbone interact. energy: -0.555 local terms energy: -116.721824 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -15.378 flat angles C4'-P-C4' energy: -24.090 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -38.717 Dist. restrs. and SS energy: 4.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -599.396446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.396446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.624694 (E_RNA) where: Base-Base interactions energy: -430.996 where: short stacking energy: -167.174 Base-Backbone interact. energy: -0.005 local terms energy: -168.624052 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -35.201 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -49.758 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: 182 Temperature: 0.950000 Total energy: -595.450867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.450867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.581111 (E_RNA) where: Base-Base interactions energy: -430.032 where: short stacking energy: -167.082 Base-Backbone interact. energy: -0.125 local terms energy: -165.424732 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -27.805 tors. eta vs tors. theta energy: -49.524 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -591.009058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.009058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.238428 (E_RNA) where: Base-Base interactions energy: -424.201 where: short stacking energy: -161.607 Base-Backbone interact. energy: -0.135 local terms energy: -166.902557 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -36.429 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -48.891 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: 4 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -585.257936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.257936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.724113 (E_RNA) where: Base-Base interactions energy: -428.535 where: short stacking energy: -163.979 Base-Backbone interact. energy: -0.001 local terms energy: -157.188877 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -26.508 tors. eta vs tors. theta energy: -47.641 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -587.312236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.312236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.823135 (E_RNA) where: Base-Base interactions energy: -427.949 where: short stacking energy: -164.864 Base-Backbone interact. energy: -0.123 local terms energy: -159.751168 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -50.612 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: 6 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -567.936679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.936679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.389643 (E_RNA) where: Base-Base interactions energy: -421.770 where: short stacking energy: -161.938 Base-Backbone interact. energy: -0.015 local terms energy: -146.604567 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -47.752 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: 7, replica: 8 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -564.139819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.139819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.749190 (E_RNA) where: Base-Base interactions energy: -417.317 where: short stacking energy: -160.479 Base-Backbone interact. energy: -0.041 local terms energy: -147.390760 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -569.861240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.861240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.043517 (E_RNA) where: Base-Base interactions energy: -424.779 where: short stacking energy: -162.546 Base-Backbone interact. energy: -0.060 local terms energy: -145.204954 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -49.740 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: 9, replica: 1 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -501.574051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.574051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.299425 (E_RNA) where: Base-Base interactions energy: -373.317 where: short stacking energy: -134.456 Base-Backbone interact. energy: 3.665 local terms energy: -133.292971 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -34.472 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -489.892067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.892067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.265388 (E_RNA) where: Base-Base interactions energy: -371.108 where: short stacking energy: -131.873 Base-Backbone interact. energy: -0.268 local terms energy: -118.889492 where: bonds (distance) C4'-P energy: -15.081 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -36.789 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: 1, replica: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -610.349207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.349207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.580757 (E_RNA) where: Base-Base interactions energy: -441.332 where: short stacking energy: -172.102 Base-Backbone interact. energy: -0.002 local terms energy: -169.246759 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -32.470 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -51.431 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: 9 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -602.905285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.905285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.576996 (E_RNA) where: Base-Base interactions energy: -435.043 where: short stacking energy: -171.206 Base-Backbone interact. energy: -0.002 local terms energy: -168.531273 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -35.042 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -50.357 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -593.760266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.760266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.940189 (E_RNA) where: Base-Base interactions energy: -436.301 where: short stacking energy: -163.980 Base-Backbone interact. energy: -0.001 local terms energy: -157.637947 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -50.472 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: 3 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -589.937248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.937248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.007161 (E_RNA) where: Base-Base interactions energy: -429.072 where: short stacking energy: -164.635 Base-Backbone interact. energy: -0.001 local terms energy: -160.934626 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -49.724 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: 5, replica: 4 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -583.638631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.638631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.046173 (E_RNA) where: Base-Base interactions energy: -429.325 where: short stacking energy: -164.525 Base-Backbone interact. energy: -0.160 local terms energy: -154.560570 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -50.322 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: 6, replica: 6 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -564.423534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.423534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.661491 (E_RNA) where: Base-Base interactions energy: -418.061 where: short stacking energy: -157.408 Base-Backbone interact. energy: -0.001 local terms energy: -146.599168 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -47.990 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: 7, replica: 8 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -557.695201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.695201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.953601 (E_RNA) where: Base-Base interactions energy: -421.370 where: short stacking energy: -161.041 Base-Backbone interact. energy: -0.123 local terms energy: -136.459721 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -13.392 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -49.154 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: 1 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -510.759955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.759955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.411354 (E_RNA) where: Base-Base interactions energy: -372.644 where: short stacking energy: -143.127 Base-Backbone interact. energy: -0.850 local terms energy: -138.916820 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -38.422 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -551.103587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.103587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.502642 (E_RNA) where: Base-Base interactions energy: -412.737 where: short stacking energy: -155.116 Base-Backbone interact. energy: -0.160 local terms energy: -138.605983 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -47.844 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: 10 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -490.686211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.686211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.889988 (E_RNA) where: Base-Base interactions energy: -372.195 where: short stacking energy: -135.119 Base-Backbone interact. energy: -0.572 local terms energy: -119.122921 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -39.493 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -604.911123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.911123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.255361 (E_RNA) where: Base-Base interactions energy: -442.645 where: short stacking energy: -170.630 Base-Backbone interact. energy: -0.010 local terms energy: -162.600055 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -51.540 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: 5 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -596.524668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.524668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.568903 (E_RNA) where: Base-Base interactions energy: -437.548 where: short stacking energy: -167.696 Base-Backbone interact. energy: -0.001 local terms energy: -159.019342 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -47.650 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -582.768293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.768293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.221781 (E_RNA) where: Base-Base interactions energy: -431.847 where: short stacking energy: -165.123 Base-Backbone interact. energy: -0.003 local terms energy: -151.371992 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -34.812 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -50.077 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: 4, replica: 3 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -593.277071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.277071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.620473 (E_RNA) where: Base-Base interactions energy: -435.074 where: short stacking energy: -165.412 Base-Backbone interact. energy: -0.042 local terms energy: -158.504367 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -49.904 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: 6 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -562.329352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.329352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.923797 (E_RNA) where: Base-Base interactions energy: -413.565 where: short stacking energy: -157.174 Base-Backbone interact. energy: -0.122 local terms energy: -149.236668 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -45.631 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: 6, replica: 4 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -568.625546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.625546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.268523 (E_RNA) where: Base-Base interactions energy: -418.293 where: short stacking energy: -160.625 Base-Backbone interact. energy: -0.043 local terms energy: -150.932241 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -48.951 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: 7, replica: 1 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -523.276692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.276692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.860624 (E_RNA) where: Base-Base interactions energy: -380.810 where: short stacking energy: -140.531 Base-Backbone interact. energy: -0.654 local terms energy: -142.396234 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -39.054 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: 8, replica: 8 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -550.419411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.419411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.754281 (E_RNA) where: Base-Base interactions energy: -415.764 where: short stacking energy: -154.871 Base-Backbone interact. energy: -0.127 local terms energy: -134.863333 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -23.194 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -44.803 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: 7 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -548.562108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.562108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.908342 (E_RNA) where: Base-Base interactions energy: -406.969 where: short stacking energy: -150.184 Base-Backbone interact. energy: -0.004 local terms energy: -141.935986 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -47.511 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: 10 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -495.902860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.902860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.906593 (E_RNA) where: Base-Base interactions energy: -368.946 where: short stacking energy: -136.478 Base-Backbone interact. energy: -0.240 local terms energy: -127.720297 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -14.881 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -39.311 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: 1, replica: 9 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -603.882109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.882109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.112428 (E_RNA) where: Base-Base interactions energy: -433.597 where: short stacking energy: -167.448 Base-Backbone interact. energy: -0.001 local terms energy: -170.515080 where: bonds (distance) C4'-P energy: -29.094 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -28.232 tors. eta vs tors. theta energy: -50.833 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: 185 Temperature: 0.950000 Total energy: -599.577507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.577507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.818342 (E_RNA) where: Base-Base interactions energy: -442.026 where: short stacking energy: -168.631 Base-Backbone interact. energy: -0.003 local terms energy: -157.788904 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -47.209 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: 5 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -585.324189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.324189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.761438 (E_RNA) where: Base-Base interactions energy: -412.741 where: short stacking energy: -165.280 Base-Backbone interact. energy: -0.002 local terms energy: -173.017957 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -33.186 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -50.545 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: 4, replica: 6 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -570.927858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.927858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.329168 (E_RNA) where: Base-Base interactions energy: -419.105 where: short stacking energy: -164.111 Base-Backbone interact. energy: -0.331 local terms energy: -151.893620 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -46.211 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -585.245414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.245414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.424411 (E_RNA) where: Base-Base interactions energy: -426.901 where: short stacking energy: -166.510 Base-Backbone interact. energy: -0.000 local terms energy: -158.522890 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -49.924 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: 6, replica: 4 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -570.784861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.784861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.303243 (E_RNA) where: Base-Base interactions energy: -417.540 where: short stacking energy: -159.107 Base-Backbone interact. energy: -0.788 local terms energy: -152.974709 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -48.258 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -512.078125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.078125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.658885 (E_RNA) where: Base-Base interactions energy: -397.063 where: short stacking energy: -138.773 Base-Backbone interact. energy: 1.360 local terms energy: -117.942381 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -36.045 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -546.467862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.467862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.876502 (E_RNA) where: Base-Base interactions energy: -402.748 where: short stacking energy: -152.860 Base-Backbone interact. energy: -0.242 local terms energy: -143.886406 where: bonds (distance) C4'-P energy: -14.909 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -47.700 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -554.929691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.929691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.963879 (E_RNA) where: Base-Base interactions energy: -407.940 where: short stacking energy: -155.406 Base-Backbone interact. energy: 1.534 local terms energy: -149.169068 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -47.994 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -483.509099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.509099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.005138 (E_RNA) where: Base-Base interactions energy: -358.176 where: short stacking energy: -128.523 Base-Backbone interact. energy: -0.276 local terms energy: -126.606049 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -36.655 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -604.338716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.338716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.797173 (E_RNA) where: Base-Base interactions energy: -445.392 where: short stacking energy: -175.716 Base-Backbone interact. energy: -0.001 local terms energy: -159.403970 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -35.386 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -595.091359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.091359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.211898 (E_RNA) where: Base-Base interactions energy: -441.191 where: short stacking energy: -172.376 Base-Backbone interact. energy: -0.002 local terms energy: -154.018995 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -48.594 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -587.956578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.956578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.114049 (E_RNA) where: Base-Base interactions energy: -431.073 where: short stacking energy: -169.321 Base-Backbone interact. energy: -0.000 local terms energy: -157.040351 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -49.788 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: 5 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -585.999613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.999613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.489496 (E_RNA) where: Base-Base interactions energy: -430.567 where: short stacking energy: -168.273 Base-Backbone interact. energy: -0.008 local terms energy: -155.914716 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -49.987 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: 5, replica: 3 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -583.889231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.889231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.098013 (E_RNA) where: Base-Base interactions energy: -426.220 where: short stacking energy: -162.708 Base-Backbone interact. energy: -0.002 local terms energy: -157.875524 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -50.910 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: 6, replica: 4 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -558.522484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.522484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.915475 (E_RNA) where: Base-Base interactions energy: -417.976 where: short stacking energy: -157.356 Base-Backbone interact. energy: -0.240 local terms energy: -140.699350 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -46.175 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -555.002636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.002636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.134062 (E_RNA) where: Base-Base interactions energy: -413.932 where: short stacking energy: -151.185 Base-Backbone interact. energy: -0.002 local terms energy: -141.200626 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -21.646 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -47.869 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: 8, replica: 1 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -516.985157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.985157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.777472 (E_RNA) where: Base-Base interactions energy: -384.565 where: short stacking energy: -148.507 Base-Backbone interact. energy: -1.284 local terms energy: -132.928520 where: bonds (distance) C4'-P energy: -29.060 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -38.306 Dist. restrs. and SS energy: 1.792 (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: 8 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -571.459262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.459262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.874872 (E_RNA) where: Base-Base interactions energy: -418.095 where: short stacking energy: -160.015 Base-Backbone interact. energy: -0.002 local terms energy: -153.778338 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -49.309 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: 10, replica: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -473.786672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.786672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.970454 (E_RNA) where: Base-Base interactions energy: -351.554 where: short stacking energy: -130.362 Base-Backbone interact. energy: -0.748 local terms energy: -123.669110 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -36.181 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -606.671001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.671001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.833332 (E_RNA) where: Base-Base interactions energy: -444.539 where: short stacking energy: -174.096 Base-Backbone interact. energy: -0.239 local terms energy: -162.055645 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -51.447 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: 6 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -593.274229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.274229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.456281 (E_RNA) where: Base-Base interactions energy: -438.344 where: short stacking energy: -172.604 Base-Backbone interact. energy: -0.001 local terms energy: -155.111568 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -48.463 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: 187 Temperature: 1.000000 Total energy: -580.815394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.815394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.992111 (E_RNA) where: Base-Base interactions energy: -430.869 where: short stacking energy: -161.085 Base-Backbone interact. energy: -0.159 local terms energy: -149.964744 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -592.326876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.326876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.855740 (E_RNA) where: Base-Base interactions energy: -441.497 where: short stacking energy: -169.239 Base-Backbone interact. energy: -0.245 local terms energy: -151.113120 where: bonds (distance) C4'-P energy: -13.755 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -49.881 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: 5, replica: 5 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -579.569862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.569862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.707762 (E_RNA) where: Base-Base interactions energy: -429.572 where: short stacking energy: -162.169 Base-Backbone interact. energy: -0.122 local terms energy: -150.014006 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -49.421 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: 6, replica: 7 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -563.494127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.494127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.020786 (E_RNA) where: Base-Base interactions energy: -409.452 where: short stacking energy: -157.005 Base-Backbone interact. energy: -0.454 local terms energy: -154.114837 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -49.877 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: 4 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -562.315808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.315808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.717407 (E_RNA) where: Base-Base interactions energy: -416.118 where: short stacking energy: -161.416 Base-Backbone interact. energy: -0.001 local terms energy: -146.598213 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -571.616722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.616722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.077845 (E_RNA) where: Base-Base interactions energy: -420.185 where: short stacking energy: -159.993 Base-Backbone interact. energy: -0.241 local terms energy: -151.652193 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -32.535 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -48.788 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: 9, replica: 1 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -477.952182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.952182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.097769 (E_RNA) where: Base-Base interactions energy: -350.488 where: short stacking energy: -121.197 Base-Backbone interact. energy: -2.332 local terms energy: -129.982018 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -16.746 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -37.669 Dist. restrs. and SS energy: 4.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -475.150223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.150223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.471166 (E_RNA) where: Base-Base interactions energy: -353.906 where: short stacking energy: -128.294 Base-Backbone interact. energy: -0.502 local terms energy: -130.063183 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -34.934 Dist. restrs. and SS energy: 9.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -605.121985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.121985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.311818 (E_RNA) where: Base-Base interactions energy: -443.938 where: short stacking energy: -172.091 Base-Backbone interact. energy: -0.002 local terms energy: -161.371725 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -32.721 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -48.152 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -591.655633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.655633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.907802 (E_RNA) where: Base-Base interactions energy: -430.373 where: short stacking energy: -166.188 Base-Backbone interact. energy: -0.167 local terms energy: -161.368120 where: bonds (distance) C4'-P energy: -30.062 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -50.916 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: 3 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -589.426102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.426102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.659120 (E_RNA) where: Base-Base interactions energy: -434.025 where: short stacking energy: -166.624 Base-Backbone interact. energy: -0.281 local terms energy: -155.353351 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -51.326 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: 9 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -590.542182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.542182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.826651 (E_RNA) where: Base-Base interactions energy: -431.057 where: short stacking energy: -164.618 Base-Backbone interact. energy: -0.004 local terms energy: -159.765923 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -51.049 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: 7 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -581.328385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.328385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.643093 (E_RNA) where: Base-Base interactions energy: -419.837 where: short stacking energy: -155.805 Base-Backbone interact. energy: -0.001 local terms energy: -161.805316 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -35.300 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -48.211 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: 5 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -563.216367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.216367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.281289 (E_RNA) where: Base-Base interactions energy: -420.344 where: short stacking energy: -162.195 Base-Backbone interact. energy: -0.004 local terms energy: -142.933118 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -47.227 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: 7, replica: 8 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -576.442534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.442534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.553371 (E_RNA) where: Base-Base interactions energy: -409.599 where: short stacking energy: -153.022 Base-Backbone interact. energy: -0.001 local terms energy: -166.953158 where: bonds (distance) C4'-P energy: -33.027 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -50.455 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: 8, replica: 4 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -553.855433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.855433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.040600 (E_RNA) where: Base-Base interactions energy: -423.663 where: short stacking energy: -162.620 Base-Backbone interact. energy: -0.001 local terms energy: -130.377064 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -18.139 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -47.366 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: 9, replica: 1 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -487.813808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.813808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.755775 (E_RNA) where: Base-Base interactions energy: -364.213 where: short stacking energy: -138.182 Base-Backbone interact. energy: 0.014 local terms energy: -125.556476 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -38.146 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: 10, replica: 10 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -469.530155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.530155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.821083 (E_RNA) where: Base-Base interactions energy: -360.263 where: short stacking energy: -135.562 Base-Backbone interact. energy: -1.082 local terms energy: -111.476425 where: bonds (distance) C4'-P energy: -13.486 bonds (distance) P-C4' energy: -19.304 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -36.914 Dist. restrs. and SS energy: 3.291 (S_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: 189 Temperature: 0.900000 Total energy: -606.515717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.515717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.604468 (E_RNA) where: Base-Base interactions energy: -438.914 where: short stacking energy: -170.831 Base-Backbone interact. energy: -0.006 local terms energy: -167.684261 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -31.821 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -50.617 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: 2, replica: 3 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -605.278425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.278425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.465401 (E_RNA) where: Base-Base interactions energy: -438.853 where: short stacking energy: -170.220 Base-Backbone interact. energy: -0.001 local terms energy: -166.611989 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -32.003 flat angles C4'-P-C4' energy: -34.782 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -52.380 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: 6 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -591.392039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.392039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.490258 (E_RNA) where: Base-Base interactions energy: -431.068 where: short stacking energy: -164.397 Base-Backbone interact. energy: -0.020 local terms energy: -160.402065 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -51.960 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: 7 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -587.950412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.950412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.369921 (E_RNA) where: Base-Base interactions energy: -425.663 where: short stacking energy: -164.767 Base-Backbone interact. energy: -0.004 local terms energy: -162.882937 where: bonds (distance) C4'-P energy: -31.873 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: 0.420 (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: 9 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -581.933856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.933856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.156626 (E_RNA) where: Base-Base interactions energy: -421.939 where: short stacking energy: -165.185 Base-Backbone interact. energy: -0.013 local terms energy: -160.204427 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -34.363 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -51.801 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: 8 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -578.366081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.366081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.775999 (E_RNA) where: Base-Base interactions energy: -424.436 where: short stacking energy: -159.939 Base-Backbone interact. energy: -0.156 local terms energy: -154.184020 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -49.224 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: 189 Temperature: 1.200000 Total energy: -573.134569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.134569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.757561 (E_RNA) where: Base-Base interactions energy: -417.781 where: short stacking energy: -154.054 Base-Backbone interact. energy: -0.002 local terms energy: -155.974700 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -48.869 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: 4 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -560.853137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.853137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.058792 (E_RNA) where: Base-Base interactions energy: -412.296 where: short stacking energy: -154.860 Base-Backbone interact. energy: -0.291 local terms energy: -148.471642 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -43.671 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -510.104749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.104749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.417760 (E_RNA) where: Base-Base interactions energy: -384.150 where: short stacking energy: -142.708 Base-Backbone interact. energy: 3.191 local terms energy: -131.459337 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -20.792 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -39.517 Dist. restrs. and SS energy: 2.313 (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: 10 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -482.699677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.699677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.859946 (E_RNA) where: Base-Base interactions energy: -357.731 where: short stacking energy: -137.008 Base-Backbone interact. energy: -0.521 local terms energy: -126.608279 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -35.006 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -614.324375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.324375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.485087 (E_RNA) where: Base-Base interactions energy: -448.592 where: short stacking energy: -173.843 Base-Backbone interact. energy: -0.041 local terms energy: -165.852067 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -28.126 tors. eta vs tors. theta energy: -47.882 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: 2 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -592.654866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.654866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.852333 (E_RNA) where: Base-Base interactions energy: -438.359 where: short stacking energy: -169.365 Base-Backbone interact. energy: -0.041 local terms energy: -154.452089 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -50.902 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: 6 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -595.664018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.664018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.057925 (E_RNA) where: Base-Base interactions energy: -432.424 where: short stacking energy: -167.366 Base-Backbone interact. energy: -0.084 local terms energy: -163.549308 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -47.522 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -584.467892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.467892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.647917 (E_RNA) where: Base-Base interactions energy: -430.751 where: short stacking energy: -160.931 Base-Backbone interact. energy: -0.009 local terms energy: -153.888772 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -50.260 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: 5, replica: 8 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -575.928074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.928074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.403525 (E_RNA) where: Base-Base interactions energy: -418.992 where: short stacking energy: -159.361 Base-Backbone interact. energy: -0.157 local terms energy: -157.254646 where: bonds (distance) C4'-P energy: -31.575 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -47.872 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -566.614467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.614467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.828812 (E_RNA) where: Base-Base interactions energy: -418.089 where: short stacking energy: -158.279 Base-Backbone interact. energy: -0.003 local terms energy: -148.737115 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -47.220 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: 7, replica: 5 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -559.672000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.672000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.317112 (E_RNA) where: Base-Base interactions energy: -413.813 where: short stacking energy: -162.125 Base-Backbone interact. energy: -0.002 local terms energy: -146.502591 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -49.229 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: 8, replica: 4 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -554.476756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.476756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.797175 (E_RNA) where: Base-Base interactions energy: -422.179 where: short stacking energy: -165.168 Base-Backbone interact. energy: -0.042 local terms energy: -132.576153 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -17.947 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -47.224 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: 9, replica: 10 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -483.386578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.386578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.870037 (E_RNA) where: Base-Base interactions energy: -369.387 where: short stacking energy: -135.974 Base-Backbone interact. energy: 0.941 local terms energy: -118.424242 where: bonds (distance) C4'-P energy: -14.696 bonds (distance) P-C4' energy: -17.811 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -41.926 Dist. restrs. and SS energy: 3.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -481.565584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.565584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.540900 (E_RNA) where: Base-Base interactions energy: -371.002 where: short stacking energy: -129.968 Base-Backbone interact. energy: -0.534 local terms energy: -111.082701 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -13.188 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -35.550 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -618.234460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.234460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.466805 (E_RNA) where: Base-Base interactions energy: -448.369 where: short stacking energy: -176.282 Base-Backbone interact. energy: -0.001 local terms energy: -170.096820 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -597.197772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.197772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.336761 (E_RNA) where: Base-Base interactions energy: -433.114 where: short stacking energy: -169.391 Base-Backbone interact. energy: -0.006 local terms energy: -164.216856 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -34.414 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -48.704 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -605.705445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.705445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.102568 (E_RNA) where: Base-Base interactions energy: -435.222 where: short stacking energy: -172.764 Base-Backbone interact. energy: -0.001 local terms energy: -170.879886 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -33.691 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -51.773 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: 8 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -588.424381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.424381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.542345 (E_RNA) where: Base-Base interactions energy: -425.160 where: short stacking energy: -164.346 Base-Backbone interact. energy: -0.003 local terms energy: -163.378606 where: bonds (distance) C4'-P energy: -31.636 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -47.912 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -581.654810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.654810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.239339 (E_RNA) where: Base-Base interactions energy: -424.551 where: short stacking energy: -171.270 Base-Backbone interact. energy: -0.001 local terms energy: -157.687208 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -36.025 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -47.262 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: 5 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -569.238368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.238368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.829634 (E_RNA) where: Base-Base interactions energy: -418.255 where: short stacking energy: -166.610 Base-Backbone interact. energy: -0.127 local terms energy: -151.447603 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -49.070 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: 9 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -564.985950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.985950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.124307 (E_RNA) where: Base-Base interactions energy: -418.441 where: short stacking energy: -156.218 Base-Backbone interact. energy: -0.003 local terms energy: -146.680427 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -48.715 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: 8, replica: 4 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -555.276061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.276061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.492138 (E_RNA) where: Base-Base interactions energy: -419.233 where: short stacking energy: -157.464 Base-Backbone interact. energy: -0.001 local terms energy: -136.259037 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -47.294 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: 9, replica: 10 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -500.362781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.362781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.343147 (E_RNA) where: Base-Base interactions energy: -376.544 where: short stacking energy: -132.988 Base-Backbone interact. energy: -0.320 local terms energy: -124.779034 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -34.280 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -478.134985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.134985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.988102 (E_RNA) where: Base-Base interactions energy: -357.844 where: short stacking energy: -128.921 Base-Backbone interact. energy: -0.340 local terms energy: -122.871208 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -21.237 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -39.233 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.067 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -603.513584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.513584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.751154 (E_RNA) where: Base-Base interactions energy: -441.445 where: short stacking energy: -174.728 Base-Backbone interact. energy: -0.000 local terms energy: -162.306193 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -47.641 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -594.464361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.464361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.837799 (E_RNA) where: Base-Base interactions energy: -435.463 where: short stacking energy: -166.446 Base-Backbone interact. energy: -0.002 local terms energy: -159.373209 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -50.517 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: 3, replica: 2 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -588.301203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.301203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.737087 (E_RNA) where: Base-Base interactions energy: -434.224 where: short stacking energy: -167.703 Base-Backbone interact. energy: -0.001 local terms energy: -154.511288 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -49.072 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: 4, replica: 8 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -584.979841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.979841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.595852 (E_RNA) where: Base-Base interactions energy: -431.294 where: short stacking energy: -163.250 Base-Backbone interact. energy: -0.005 local terms energy: -154.296899 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -51.403 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: 5, replica: 7 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -581.891079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.891079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.286223 (E_RNA) where: Base-Base interactions energy: -425.199 where: short stacking energy: -165.929 Base-Backbone interact. energy: -0.124 local terms energy: -156.962829 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -572.349269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.349269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.518724 (E_RNA) where: Base-Base interactions energy: -427.028 where: short stacking energy: -162.688 Base-Backbone interact. energy: -0.123 local terms energy: -145.367500 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -49.824 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: 7, replica: 9 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -569.098897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.098897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.310737 (E_RNA) where: Base-Base interactions energy: -416.812 where: short stacking energy: -156.692 Base-Backbone interact. energy: -0.001 local terms energy: -152.498007 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -50.691 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: 8, replica: 4 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -561.024783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.024783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.166225 (E_RNA) where: Base-Base interactions energy: -416.920 where: short stacking energy: -154.980 Base-Backbone interact. energy: 0.014 local terms energy: -144.259662 where: bonds (distance) C4'-P energy: -15.085 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -48.769 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: 9, replica: 10 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -490.738576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.738576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.234250 (E_RNA) where: Base-Base interactions energy: -371.251 where: short stacking energy: -139.013 Base-Backbone interact. energy: 0.363 local terms energy: -123.345746 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -22.311 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -34.975 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: 10, replica: 1 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -490.353048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.353048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.073537 (E_RNA) where: Base-Base interactions energy: -363.188 where: short stacking energy: -135.785 Base-Backbone interact. energy: -0.264 local terms energy: -129.621420 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -36.758 Dist. restrs. and SS energy: 2.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -603.672112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.672112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.840723 (E_RNA) where: Base-Base interactions energy: -444.135 where: short stacking energy: -171.422 Base-Backbone interact. energy: -0.041 local terms energy: -159.664809 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -50.499 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: 2 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -596.048258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.048258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.122538 (E_RNA) where: Base-Base interactions energy: -437.217 where: short stacking energy: -170.129 Base-Backbone interact. energy: -0.001 local terms energy: -158.904162 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -35.083 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -47.509 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: 3, replica: 3 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -590.573862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.573862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.847302 (E_RNA) where: Base-Base interactions energy: -439.906 where: short stacking energy: -170.603 Base-Backbone interact. energy: -0.305 local terms energy: -150.636756 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -48.092 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: 8 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -582.771269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.771269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.018794 (E_RNA) where: Base-Base interactions energy: -425.537 where: short stacking energy: -167.834 Base-Backbone interact. energy: -0.001 local terms energy: -157.480461 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -48.887 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: 7 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -578.524803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.524803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.926227 (E_RNA) where: Base-Base interactions energy: -425.339 where: short stacking energy: -167.656 Base-Backbone interact. energy: -0.614 local terms energy: -152.974117 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -48.052 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: 6, replica: 9 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -568.434516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.434516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.072080 (E_RNA) where: Base-Base interactions energy: -426.881 where: short stacking energy: -165.511 Base-Backbone interact. energy: -0.164 local terms energy: -142.027278 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -47.146 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -571.309927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.309927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.923273 (E_RNA) where: Base-Base interactions energy: -413.850 where: short stacking energy: -158.983 Base-Backbone interact. energy: -0.008 local terms energy: -158.065728 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -47.841 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: 4 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -560.888357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.888357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.106385 (E_RNA) where: Base-Base interactions energy: -421.898 where: short stacking energy: -162.061 Base-Backbone interact. energy: -0.000 local terms energy: -139.208350 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -45.898 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: 9, replica: 10 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -520.261321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.261321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.721955 (E_RNA) where: Base-Base interactions energy: -377.805 where: short stacking energy: -130.627 Base-Backbone interact. energy: -1.558 local terms energy: -141.358756 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -35.306 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -498.848700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.848700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.359918 (E_RNA) where: Base-Base interactions energy: -364.898 where: short stacking energy: -134.896 Base-Backbone interact. energy: -0.118 local terms energy: -135.788060 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -37.322 Dist. restrs. and SS energy: 1.511 (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: 6 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -602.161610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.161610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.385333 (E_RNA) where: Base-Base interactions energy: -437.507 where: short stacking energy: -169.175 Base-Backbone interact. energy: -0.004 local terms energy: -164.873846 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -46.940 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -592.892760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.892760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.245199 (E_RNA) where: Base-Base interactions energy: -435.991 where: short stacking energy: -164.756 Base-Backbone interact. energy: -0.003 local terms energy: -157.251225 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -51.649 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: 8 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -592.177901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.177901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.369092 (E_RNA) where: Base-Base interactions energy: -435.663 where: short stacking energy: -169.532 Base-Backbone interact. energy: -0.057 local terms energy: -156.649288 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -31.898 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -49.209 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: 4, replica: 3 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -589.983630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.983630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.629449 (E_RNA) where: Base-Base interactions energy: -437.154 where: short stacking energy: -166.666 Base-Backbone interact. energy: -0.041 local terms energy: -153.434750 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -49.108 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: 7 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -577.522489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.522489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.738675 (E_RNA) where: Base-Base interactions energy: -429.672 where: short stacking energy: -169.536 Base-Backbone interact. energy: -0.002 local terms energy: -148.349428 where: bonds (distance) C4'-P energy: -18.002 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -48.470 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -566.698499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.698499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.971677 (E_RNA) where: Base-Base interactions energy: -427.607 where: short stacking energy: -165.346 Base-Backbone interact. energy: -0.006 local terms energy: -139.358499 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -11.861 tors. eta vs tors. theta energy: -47.478 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: 7, replica: 4 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -558.903891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.903891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.672132 (E_RNA) where: Base-Base interactions energy: -401.964 where: short stacking energy: -151.275 Base-Backbone interact. energy: -0.001 local terms energy: -157.706552 where: bonds (distance) C4'-P energy: -29.814 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -47.599 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: 5 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -539.558169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.558169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.998056 (E_RNA) where: Base-Base interactions energy: -400.175 where: short stacking energy: -155.799 Base-Backbone interact. energy: -0.007 local terms energy: -139.816134 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -48.261 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: 9, replica: 10 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -486.072149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.072149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.368570 (E_RNA) where: Base-Base interactions energy: -368.992 where: short stacking energy: -132.835 Base-Backbone interact. energy: -0.848 local terms energy: -119.528194 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -35.403 Dist. restrs. and SS energy: 3.296 (S_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: -492.723803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.723803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.967294 (E_RNA) where: Base-Base interactions energy: -359.573 where: short stacking energy: -132.729 Base-Backbone interact. energy: -1.245 local terms energy: -136.335901 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -36.442 Dist. restrs. and SS energy: 3.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.187 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -601.899186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.899186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.036075 (E_RNA) where: Base-Base interactions energy: -444.076 where: short stacking energy: -174.398 Base-Backbone interact. energy: -0.001 local terms energy: -157.958462 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -595.752552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.752552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.066740 (E_RNA) where: Base-Base interactions energy: -432.728 where: short stacking energy: -166.931 Base-Backbone interact. energy: -0.001 local terms energy: -163.350042 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -28.649 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: 0.314 (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: 195 Temperature: 1.000000 Total energy: -589.163551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.163551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.536009 (E_RNA) where: Base-Base interactions energy: -434.691 where: short stacking energy: -166.314 Base-Backbone interact. energy: -0.003 local terms energy: -154.842080 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -589.123982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.123982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.408052 (E_RNA) where: Base-Base interactions energy: -435.371 where: short stacking energy: -171.184 Base-Backbone interact. energy: -0.000 local terms energy: -154.036525 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -47.994 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: 7 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -569.584124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.584124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.386489 (E_RNA) where: Base-Base interactions energy: -416.834 where: short stacking energy: -161.375 Base-Backbone interact. energy: -0.240 local terms energy: -153.475121 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -575.139218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.139218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.474011 (E_RNA) where: Base-Base interactions energy: -427.683 where: short stacking energy: -165.274 Base-Backbone interact. energy: -0.059 local terms energy: -147.732144 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -49.178 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: 4 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -564.661342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.661342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.877590 (E_RNA) where: Base-Base interactions energy: -421.004 where: short stacking energy: -164.908 Base-Backbone interact. energy: -0.001 local terms energy: -143.871897 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -49.132 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: 10 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -504.049527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.049527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.871170 (E_RNA) where: Base-Base interactions energy: -377.982 where: short stacking energy: -136.149 Base-Backbone interact. energy: -1.043 local terms energy: -126.184178 where: bonds (distance) C4'-P energy: -13.737 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -36.313 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -558.618403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.618403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.525734 (E_RNA) where: Base-Base interactions energy: -409.989 where: short stacking energy: -158.099 Base-Backbone interact. energy: -0.003 local terms energy: -149.533616 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -51.615 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -473.904157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.904157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.392492 (E_RNA) where: Base-Base interactions energy: -354.499 where: short stacking energy: -127.523 Base-Backbone interact. energy: -0.576 local terms energy: -125.317049 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -37.864 Dist. restrs. and SS energy: 6.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -610.921704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.921704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.050962 (E_RNA) where: Base-Base interactions energy: -449.199 where: short stacking energy: -173.793 Base-Backbone interact. energy: -0.000 local terms energy: -161.851260 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -51.226 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: 8 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -587.394548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.394548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.621394 (E_RNA) where: Base-Base interactions energy: -433.796 where: short stacking energy: -170.471 Base-Backbone interact. energy: -0.003 local terms energy: -154.178517 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.227 (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: 2 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -594.105210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.105210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.303452 (E_RNA) where: Base-Base interactions energy: -436.977 where: short stacking energy: -167.519 Base-Backbone interact. energy: -0.002 local terms energy: -157.324432 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -48.420 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: 196 Temperature: 1.050000 Total energy: -585.441011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.441011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.813951 (E_RNA) where: Base-Base interactions energy: -423.042 where: short stacking energy: -164.539 Base-Backbone interact. energy: -0.002 local terms energy: -162.770418 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -49.375 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: 7 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -558.505127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.505127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.040563 (E_RNA) where: Base-Base interactions energy: -403.338 where: short stacking energy: -150.866 Base-Backbone interact. energy: -0.002 local terms energy: -155.700710 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -46.965 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -569.366787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.366787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.660591 (E_RNA) where: Base-Base interactions energy: -420.801 where: short stacking energy: -158.439 Base-Backbone interact. energy: -0.043 local terms energy: -148.816547 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -48.395 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: 4 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -563.236466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.236466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.529357 (E_RNA) where: Base-Base interactions energy: -412.604 where: short stacking energy: -157.138 Base-Backbone interact. energy: -0.005 local terms energy: -150.919917 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -48.934 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: 8, replica: 10 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -497.616664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.616664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.986276 (E_RNA) where: Base-Base interactions energy: -370.569 where: short stacking energy: -138.124 Base-Backbone interact. energy: 1.379 local terms energy: -131.796713 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -37.213 Dist. restrs. and SS energy: 3.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -560.536756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.536756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.394982 (E_RNA) where: Base-Base interactions energy: -410.280 where: short stacking energy: -160.002 Base-Backbone interact. energy: -0.036 local terms energy: -151.078252 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -48.628 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: 10, replica: 1 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -500.030129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.030129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.380937 (E_RNA) where: Base-Base interactions energy: -368.782 where: short stacking energy: -139.361 Base-Backbone interact. energy: 0.058 local terms energy: -132.656260 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -40.207 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -603.710659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.710659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.969215 (E_RNA) where: Base-Base interactions energy: -441.261 where: short stacking energy: -171.197 Base-Backbone interact. energy: -0.017 local terms energy: -162.691316 where: bonds (distance) C4'-P energy: -28.998 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -52.190 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -597.087764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.087764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.332556 (E_RNA) where: Base-Base interactions energy: -432.119 where: short stacking energy: -164.694 Base-Backbone interact. energy: -0.722 local terms energy: -164.490901 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -48.742 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: 8 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -590.461250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.461250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.743151 (E_RNA) where: Base-Base interactions energy: -440.363 where: short stacking energy: -170.192 Base-Backbone interact. energy: -0.003 local terms energy: -150.490538 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -48.583 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -577.475083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.475083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.890474 (E_RNA) where: Base-Base interactions energy: -426.980 where: short stacking energy: -163.691 Base-Backbone interact. energy: -0.005 local terms energy: -150.905519 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -562.477111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.477111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.649899 (E_RNA) where: Base-Base interactions energy: -412.538 where: short stacking energy: -152.336 Base-Backbone interact. energy: -0.002 local terms energy: -150.187960 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -46.112 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -562.074925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.074925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.278822 (E_RNA) where: Base-Base interactions energy: -413.465 where: short stacking energy: -157.766 Base-Backbone interact. energy: -0.001 local terms energy: -148.813299 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -45.855 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: 9 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -567.377642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.377642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.696460 (E_RNA) where: Base-Base interactions energy: -421.322 where: short stacking energy: -163.929 Base-Backbone interact. energy: -0.043 local terms energy: -146.331490 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -50.058 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: 8, replica: 5 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -562.871043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.871043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.462487 (E_RNA) where: Base-Base interactions energy: -404.194 where: short stacking energy: -156.014 Base-Backbone interact. energy: -0.012 local terms energy: -159.256506 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -49.820 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: 9, replica: 10 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -488.024154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.024154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.075444 (E_RNA) where: Base-Base interactions energy: -378.696 where: short stacking energy: -131.830 Base-Backbone interact. energy: -0.913 local terms energy: -109.465656 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -22.924 flat angles P-C4'-P energy: -6.405 tors. eta vs tors. theta energy: -33.558 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -483.565511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.565511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.213390 (E_RNA) where: Base-Base interactions energy: -358.628 where: short stacking energy: -133.943 Base-Backbone interact. energy: -1.298 local terms energy: -125.287488 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -33.314 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -612.396729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.396729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.628005 (E_RNA) where: Base-Base interactions energy: -439.741 where: short stacking energy: -166.518 Base-Backbone interact. energy: -0.008 local terms energy: -172.879359 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -51.770 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: 2 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -599.751287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.751287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.897307 (E_RNA) where: Base-Base interactions energy: -436.586 where: short stacking energy: -166.605 Base-Backbone interact. energy: -0.002 local terms energy: -163.309974 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -49.129 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: 8 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -595.595750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.595750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.810468 (E_RNA) where: Base-Base interactions energy: -450.817 where: short stacking energy: -174.421 Base-Backbone interact. energy: -0.044 local terms energy: -145.385469 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -18.585 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -51.071 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -584.136090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.136090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.429386 (E_RNA) where: Base-Base interactions energy: -433.913 where: short stacking energy: -165.311 Base-Backbone interact. energy: -0.007 local terms energy: -150.509491 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -47.256 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: 5, replica: 4 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -578.424654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.424654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.977894 (E_RNA) where: Base-Base interactions energy: -425.161 where: short stacking energy: -162.357 Base-Backbone interact. energy: -0.003 local terms energy: -153.813470 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -48.374 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -552.860497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.860497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.474164 (E_RNA) where: Base-Base interactions energy: -406.150 where: short stacking energy: -151.840 Base-Backbone interact. energy: -0.930 local terms energy: -146.393651 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -44.428 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: 5 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -562.307741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.307741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.558798 (E_RNA) where: Base-Base interactions energy: -414.747 where: short stacking energy: -155.171 Base-Backbone interact. energy: -0.031 local terms energy: -147.781433 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -46.613 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: 8, replica: 9 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -549.053170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.053170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.461167 (E_RNA) where: Base-Base interactions energy: -409.285 where: short stacking energy: -159.408 Base-Backbone interact. energy: -0.025 local terms energy: -140.150770 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -46.081 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: 9, replica: 1 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -497.987001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.987001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.621666 (E_RNA) where: Base-Base interactions energy: -365.729 where: short stacking energy: -133.839 Base-Backbone interact. energy: -0.422 local terms energy: -132.471328 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -40.099 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: 10, replica: 10 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -478.519274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.519274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.216682 (E_RNA) where: Base-Base interactions energy: -369.504 where: short stacking energy: -137.682 Base-Backbone interact. energy: 4.260 local terms energy: -113.972149 where: bonds (distance) C4'-P energy: -12.317 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -39.904 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: 1, replica: 6 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -603.487766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.487766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.967101 (E_RNA) where: Base-Base interactions energy: -435.498 where: short stacking energy: -168.087 Base-Backbone interact. energy: -0.156 local terms energy: -168.312706 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -32.875 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -607.056683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.056683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.216539 (E_RNA) where: Base-Base interactions energy: -442.925 where: short stacking energy: -166.340 Base-Backbone interact. energy: -0.001 local terms energy: -164.291035 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -599.343808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.343808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.538464 (E_RNA) where: Base-Base interactions energy: -435.508 where: short stacking energy: -165.882 Base-Backbone interact. energy: -0.001 local terms energy: -164.029246 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -51.625 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: 4, replica: 4 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -588.132002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.132002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.527437 (E_RNA) where: Base-Base interactions energy: -433.463 where: short stacking energy: -167.779 Base-Backbone interact. energy: -0.001 local terms energy: -155.063077 where: bonds (distance) C4'-P energy: -29.425 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -48.668 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: 199 Temperature: 1.100000 Total energy: -573.341079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.341079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.665624 (E_RNA) where: Base-Base interactions energy: -422.191 where: short stacking energy: -161.624 Base-Backbone interact. energy: -0.198 local terms energy: -151.276213 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -48.006 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -550.348566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.348566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.709482 (E_RNA) where: Base-Base interactions energy: -407.178 where: short stacking energy: -151.711 Base-Backbone interact. energy: -0.158 local terms energy: -143.373312 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -45.140 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: 5 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -565.915650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.915650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.139980 (E_RNA) where: Base-Base interactions energy: -416.504 where: short stacking energy: -164.089 Base-Backbone interact. energy: -0.003 local terms energy: -149.633172 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -49.573 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: 8, replica: 1 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -503.345688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.345688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.838452 (E_RNA) where: Base-Base interactions energy: -375.396 where: short stacking energy: -143.616 Base-Backbone interact. energy: 0.580 local terms energy: -129.022463 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -39.026 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: 9, replica: 9 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -547.526998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.526998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.803255 (E_RNA) where: Base-Base interactions energy: -406.081 where: short stacking energy: -151.386 Base-Backbone interact. energy: -0.008 local terms energy: -141.714167 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -49.730 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: 10, replica: 10 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -470.791475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.791475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.892705 (E_RNA) where: Base-Base interactions energy: -345.339 where: short stacking energy: -126.366 Base-Backbone interact. energy: 2.425 local terms energy: -133.978869 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -35.930 Dist. restrs. and SS energy: 6.101 (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: 6 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -607.457968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.457968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.563248 (E_RNA) where: Base-Base interactions energy: -444.387 where: short stacking energy: -172.850 Base-Backbone interact. energy: -0.002 local terms energy: -163.173607 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -51.891 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: 8 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -590.954740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.954740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.336553 (E_RNA) where: Base-Base interactions energy: -426.017 where: short stacking energy: -162.218 Base-Backbone interact. energy: -0.001 local terms energy: -165.318272 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -27.247 tors. eta vs tors. theta energy: -50.939 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -595.964386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.964386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.518185 (E_RNA) where: Base-Base interactions energy: -426.362 where: short stacking energy: -166.347 Base-Backbone interact. energy: -0.128 local terms energy: -170.028123 where: bonds (distance) C4'-P energy: -32.975 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -49.215 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: 4 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -595.351758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.351758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.787970 (E_RNA) where: Base-Base interactions energy: -437.348 where: short stacking energy: -166.926 Base-Backbone interact. energy: -0.251 local terms energy: -158.188912 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -50.037 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: 3 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -575.381068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.381068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.525506 (E_RNA) where: Base-Base interactions energy: -430.943 where: short stacking energy: -164.186 Base-Backbone interact. energy: -0.004 local terms energy: -144.578590 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -18.053 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -48.313 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -549.084568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.084568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.369903 (E_RNA) where: Base-Base interactions energy: -407.414 where: short stacking energy: -157.815 Base-Backbone interact. energy: -0.008 local terms energy: -141.947228 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -45.449 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: 200 Temperature: 1.200000 Total energy: -561.379925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.379925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.720197 (E_RNA) where: Base-Base interactions energy: -417.064 where: short stacking energy: -170.737 Base-Backbone interact. energy: -0.962 local terms energy: -144.693898 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -49.388 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: 8, replica: 1 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -492.608456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.608456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.459666 (E_RNA) where: Base-Base interactions energy: -371.645 where: short stacking energy: -138.566 Base-Backbone interact. energy: 0.565 local terms energy: -122.379304 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -38.617 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -542.733655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.733655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.029442 (E_RNA) where: Base-Base interactions energy: -401.490 where: short stacking energy: -154.313 Base-Backbone interact. energy: -0.020 local terms energy: -141.519861 where: bonds (distance) C4'-P energy: -17.315 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -48.434 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: 10, replica: 10 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -462.986382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.986382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.218743 (E_RNA) where: Base-Base interactions energy: -348.900 where: short stacking energy: -128.609 Base-Backbone interact. energy: -0.656 local terms energy: -117.801007 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -35.203 Dist. restrs. and SS energy: 4.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -608.232613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.232613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.502042 (E_RNA) where: Base-Base interactions energy: -447.161 where: short stacking energy: -172.732 Base-Backbone interact. energy: -0.239 local terms energy: -161.101765 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -51.227 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -595.510290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.510290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.575949 (E_RNA) where: Base-Base interactions energy: -437.904 where: short stacking energy: -169.981 Base-Backbone interact. energy: -0.001 local terms energy: -157.671356 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -49.274 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: 2 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -589.117888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.117888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.406051 (E_RNA) where: Base-Base interactions energy: -420.748 where: short stacking energy: -157.600 Base-Backbone interact. energy: -0.004 local terms energy: -168.653873 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -50.261 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: 3 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -587.614973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.614973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.065068 (E_RNA) where: Base-Base interactions energy: -427.364 where: short stacking energy: -168.363 Base-Backbone interact. energy: -0.000 local terms energy: -160.700485 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -582.211018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.211018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.742128 (E_RNA) where: Base-Base interactions energy: -424.537 where: short stacking energy: -161.499 Base-Backbone interact. energy: -0.003 local terms energy: -158.202686 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -49.825 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: 6, replica: 5 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -573.821430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.821430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.407197 (E_RNA) where: Base-Base interactions energy: -428.233 where: short stacking energy: -161.852 Base-Backbone interact. energy: -0.001 local terms energy: -146.173047 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -48.638 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: 7, replica: 7 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -558.264838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.264838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.733319 (E_RNA) where: Base-Base interactions energy: -418.237 where: short stacking energy: -162.408 Base-Backbone interact. energy: -0.001 local terms energy: -140.495664 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -46.418 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: 8, replica: 9 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -557.874302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.874302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.467077 (E_RNA) where: Base-Base interactions energy: -414.328 where: short stacking energy: -159.958 Base-Backbone interact. energy: -0.250 local terms energy: -143.889871 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -49.814 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: 201 Temperature: 1.300000 Total energy: -488.990148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.990148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.504091 (E_RNA) where: Base-Base interactions energy: -373.229 where: short stacking energy: -141.893 Base-Backbone interact. energy: 2.001 local terms energy: -122.275287 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -21.967 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -38.479 Dist. restrs. and SS energy: 4.514 (S_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: 201 Temperature: 1.350000 Total energy: -476.799975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.799975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.495223 (E_RNA) where: Base-Base interactions energy: -351.046 where: short stacking energy: -129.560 Base-Backbone interact. energy: -0.318 local terms energy: -131.130464 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -37.489 Dist. restrs. and SS energy: 5.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -601.032174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.032174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.294657 (E_RNA) where: Base-Base interactions energy: -439.427 where: short stacking energy: -170.392 Base-Backbone interact. energy: -0.000 local terms energy: -161.867051 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -49.637 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: 8 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -596.221865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.221865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.444860 (E_RNA) where: Base-Base interactions energy: -442.387 where: short stacking energy: -167.959 Base-Backbone interact. energy: -0.157 local terms energy: -153.901591 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -48.083 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -595.510666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.510666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.962014 (E_RNA) where: Base-Base interactions energy: -431.015 where: short stacking energy: -163.766 Base-Backbone interact. energy: -0.001 local terms energy: -164.945388 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -51.681 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -584.853097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.853097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.537591 (E_RNA) where: Base-Base interactions energy: -427.836 where: short stacking energy: -164.905 Base-Backbone interact. energy: -0.005 local terms energy: -157.696908 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -48.123 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: 4 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -573.594594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.594594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.344223 (E_RNA) where: Base-Base interactions energy: -418.133 where: short stacking energy: -162.282 Base-Backbone interact. energy: -0.002 local terms energy: -156.208461 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -48.033 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: 6, replica: 5 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -572.763191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.763191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.850623 (E_RNA) where: Base-Base interactions energy: -422.935 where: short stacking energy: -164.715 Base-Backbone interact. energy: -0.055 local terms energy: -149.861278 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -47.604 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: 7, replica: 9 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -570.425380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.425380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.632915 (E_RNA) where: Base-Base interactions energy: -424.926 where: short stacking energy: -164.911 Base-Backbone interact. energy: -0.168 local terms energy: -145.538730 where: bonds (distance) C4'-P energy: -31.094 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -48.737 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: 8, replica: 7 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -543.273688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.273688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.640956 (E_RNA) where: Base-Base interactions energy: -411.731 where: short stacking energy: -155.991 Base-Backbone interact. energy: -0.032 local terms energy: -132.470426 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -46.218 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -496.043721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.043721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.625502 (E_RNA) where: Base-Base interactions energy: -376.409 where: short stacking energy: -141.959 Base-Backbone interact. energy: 0.595 local terms energy: -123.811874 where: bonds (distance) C4'-P energy: -14.440 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -40.507 Dist. restrs. and SS energy: 3.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -496.120028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.120028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.429559 (E_RNA) where: Base-Base interactions energy: -374.175 where: short stacking energy: -139.413 Base-Backbone interact. energy: 2.384 local terms energy: -131.075263 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -38.325 Dist. restrs. and SS energy: 2.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.437 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -601.096693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.096693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.113764 (E_RNA) where: Base-Base interactions energy: -445.611 where: short stacking energy: -174.040 Base-Backbone interact. energy: -0.001 local terms energy: -155.502029 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -604.080546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.080546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.356485 (E_RNA) where: Base-Base interactions energy: -438.483 where: short stacking energy: -167.409 Base-Backbone interact. energy: -0.000 local terms energy: -165.873397 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -52.557 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: 8 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -590.592998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.592998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.900611 (E_RNA) where: Base-Base interactions energy: -430.143 where: short stacking energy: -162.416 Base-Backbone interact. energy: -0.000 local terms energy: -160.915854 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -47.298 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -581.639628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.639628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.840950 (E_RNA) where: Base-Base interactions energy: -426.895 where: short stacking energy: -168.886 Base-Backbone interact. energy: -0.002 local terms energy: -154.944520 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -49.774 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: 5, replica: 2 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -582.809569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.809569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.222192 (E_RNA) where: Base-Base interactions energy: -429.779 where: short stacking energy: -167.070 Base-Backbone interact. energy: -0.209 local terms energy: -153.233841 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -50.042 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: 6, replica: 5 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -572.025802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.025802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.311372 (E_RNA) where: Base-Base interactions energy: -417.094 where: short stacking energy: -155.336 Base-Backbone interact. energy: -0.280 local terms energy: -154.938079 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -46.333 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: 9 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -555.396070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.396070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.004495 (E_RNA) where: Base-Base interactions energy: -407.830 where: short stacking energy: -158.106 Base-Backbone interact. energy: -0.003 local terms energy: -148.171512 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -48.576 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: 1 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -501.134277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.134277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.103376 (E_RNA) where: Base-Base interactions energy: -388.518 where: short stacking energy: -147.040 Base-Backbone interact. energy: 3.420 local terms energy: -120.005947 where: bonds (distance) C4'-P energy: -15.376 bonds (distance) P-C4' energy: -19.807 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -38.774 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: 9, replica: 7 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -543.033414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.033414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.361421 (E_RNA) where: Base-Base interactions energy: -412.519 where: short stacking energy: -156.633 Base-Backbone interact. energy: -0.006 local terms energy: -130.836382 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -20.608 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -46.891 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: 10, replica: 10 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -491.819553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.819553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.275091 (E_RNA) where: Base-Base interactions energy: -367.755 where: short stacking energy: -132.535 Base-Backbone interact. energy: 0.829 local terms energy: -126.519110 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -38.587 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -612.250937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.250937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.522269 (E_RNA) where: Base-Base interactions energy: -446.039 where: short stacking energy: -174.162 Base-Backbone interact. energy: -0.001 local terms energy: -166.481910 where: bonds (distance) C4'-P energy: -32.503 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -28.591 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -602.126623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.126623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.823401 (E_RNA) where: Base-Base interactions energy: -434.152 where: short stacking energy: -168.808 Base-Backbone interact. energy: -0.001 local terms energy: -168.670200 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -50.693 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: 3, replica: 4 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -594.024092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.024092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.455138 (E_RNA) where: Base-Base interactions energy: -434.971 where: short stacking energy: -168.902 Base-Backbone interact. energy: -0.043 local terms energy: -159.441246 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -52.722 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: 4, replica: 8 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -576.699242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.699242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.344236 (E_RNA) where: Base-Base interactions energy: -422.658 where: short stacking energy: -160.984 Base-Backbone interact. energy: -0.291 local terms energy: -154.502503 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -579.344199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.344199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.511342 (E_RNA) where: Base-Base interactions energy: -428.585 where: short stacking energy: -162.963 Base-Backbone interact. energy: -0.001 local terms energy: -150.925666 where: bonds (distance) C4'-P energy: -15.619 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -573.558930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.558930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.815112 (E_RNA) where: Base-Base interactions energy: -421.566 where: short stacking energy: -164.326 Base-Backbone interact. energy: -0.044 local terms energy: -152.204963 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -47.125 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: 7, replica: 9 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -571.034762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.034762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.395197 (E_RNA) where: Base-Base interactions energy: -414.901 where: short stacking energy: -163.043 Base-Backbone interact. energy: -0.000 local terms energy: -156.493781 where: bonds (distance) C4'-P energy: -31.136 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -49.091 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: 8, replica: 1 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -518.341743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.341743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.161858 (E_RNA) where: Base-Base interactions energy: -386.279 where: short stacking energy: -139.759 Base-Backbone interact. energy: 2.113 local terms energy: -134.996374 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -32.831 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: 9, replica: 7 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -536.066477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.066477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.661169 (E_RNA) where: Base-Base interactions energy: -393.566 where: short stacking energy: -153.712 Base-Backbone interact. energy: -0.128 local terms energy: -142.967216 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -45.141 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: 10, replica: 10 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -488.656476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.656476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.227447 (E_RNA) where: Base-Base interactions energy: -355.816 where: short stacking energy: -132.846 Base-Backbone interact. energy: -0.371 local terms energy: -134.274856 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -39.935 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -605.346280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.346280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.604236 (E_RNA) where: Base-Base interactions energy: -438.454 where: short stacking energy: -171.176 Base-Backbone interact. energy: -0.157 local terms energy: -166.993586 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -28.432 tors. eta vs tors. theta energy: -50.160 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -601.059189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.059189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.147852 (E_RNA) where: Base-Base interactions energy: -439.885 where: short stacking energy: -173.566 Base-Backbone interact. energy: -0.005 local terms energy: -161.258406 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -35.654 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -50.151 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: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -592.637284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.637284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.855283 (E_RNA) where: Base-Base interactions energy: -434.681 where: short stacking energy: -171.429 Base-Backbone interact. energy: -0.593 local terms energy: -157.581089 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -590.228328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.228328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.258593 (E_RNA) where: Base-Base interactions energy: -434.106 where: short stacking energy: -168.419 Base-Backbone interact. energy: -0.636 local terms energy: -155.516650 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -580.397827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.397827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.511854 (E_RNA) where: Base-Base interactions energy: -427.066 where: short stacking energy: -162.542 Base-Backbone interact. energy: -0.002 local terms energy: -153.444277 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -567.885685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.885685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.709596 (E_RNA) where: Base-Base interactions energy: -420.240 where: short stacking energy: -162.958 Base-Backbone interact. energy: -0.001 local terms energy: -148.468485 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -50.220 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: 9 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -564.993358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.993358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.396808 (E_RNA) where: Base-Base interactions energy: -415.179 where: short stacking energy: -162.058 Base-Backbone interact. energy: -0.217 local terms energy: -150.001290 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -49.038 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: 8, replica: 7 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -567.586085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.586085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.016912 (E_RNA) where: Base-Base interactions energy: -418.627 where: short stacking energy: -156.736 Base-Backbone interact. energy: -0.004 local terms energy: -151.232806 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -46.449 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.847 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -514.771548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.771548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.303821 (E_RNA) where: Base-Base interactions energy: -381.818 where: short stacking energy: -135.733 Base-Backbone interact. energy: 4.643 local terms energy: -138.128935 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -36.820 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: 10, replica: 10 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -499.815312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.815312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.262170 (E_RNA) where: Base-Base interactions energy: -371.112 where: short stacking energy: -139.124 Base-Backbone interact. energy: -1.253 local terms energy: -131.896920 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -39.815 Dist. restrs. and SS energy: 4.447 (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: 3 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -606.550426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.550426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.913880 (E_RNA) where: Base-Base interactions energy: -442.541 where: short stacking energy: -173.414 Base-Backbone interact. energy: -0.002 local terms energy: -164.371370 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -598.529175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.529175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.738218 (E_RNA) where: Base-Base interactions energy: -437.855 where: short stacking energy: -167.143 Base-Backbone interact. energy: -0.007 local terms energy: -160.876537 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -32.176 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -27.855 tors. eta vs tors. theta energy: -48.571 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: 2 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -595.670238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.670238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.948145 (E_RNA) where: Base-Base interactions energy: -431.090 where: short stacking energy: -164.831 Base-Backbone interact. energy: -0.001 local terms energy: -164.856461 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -28.160 tors. eta vs tors. theta energy: -46.642 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -589.581602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.581602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.794553 (E_RNA) where: Base-Base interactions energy: -436.597 where: short stacking energy: -171.231 Base-Backbone interact. energy: -0.246 local terms energy: -152.951027 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -47.979 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: 5, replica: 5 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -572.311470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.311470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.402663 (E_RNA) where: Base-Base interactions energy: -426.884 where: short stacking energy: -166.759 Base-Backbone interact. energy: -0.002 local terms energy: -145.516971 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -47.969 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -573.726535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.726535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.296660 (E_RNA) where: Base-Base interactions energy: -429.773 where: short stacking energy: -163.890 Base-Backbone interact. energy: -0.007 local terms energy: -144.517156 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -50.123 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: 7, replica: 7 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -558.322277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.322277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.551545 (E_RNA) where: Base-Base interactions energy: -408.539 where: short stacking energy: -155.109 Base-Backbone interact. energy: -0.240 local terms energy: -151.685729 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -48.381 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.913 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -565.118361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.118361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.025462 (E_RNA) where: Base-Base interactions energy: -412.767 where: short stacking energy: -156.701 Base-Backbone interact. energy: -0.001 local terms energy: -153.257192 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -34.037 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -499.678675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.678675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.146592 (E_RNA) where: Base-Base interactions energy: -376.860 where: short stacking energy: -137.031 Base-Backbone interact. energy: -0.399 local terms energy: -125.887131 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -38.751 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: 10, replica: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -497.842644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.842644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.639100 (E_RNA) where: Base-Base interactions energy: -376.584 where: short stacking energy: -138.231 Base-Backbone interact. energy: -0.705 local terms energy: -121.350073 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -18.306 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -35.694 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: 1, replica: 3 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -605.555664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.555664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.833167 (E_RNA) where: Base-Base interactions energy: -441.171 where: short stacking energy: -169.809 Base-Backbone interact. energy: -0.238 local terms energy: -164.423945 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -32.000 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -51.724 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: 2, replica: 2 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -597.795224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.795224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.192496 (E_RNA) where: Base-Base interactions energy: -435.864 where: short stacking energy: -171.904 Base-Backbone interact. energy: -0.041 local terms energy: -162.287152 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -50.681 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: 4 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -601.216341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.216341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.464269 (E_RNA) where: Base-Base interactions energy: -435.654 where: short stacking energy: -167.521 Base-Backbone interact. energy: -0.005 local terms energy: -165.805582 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -34.803 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -51.030 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: 5 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -585.589364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.589364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.881387 (E_RNA) where: Base-Base interactions energy: -429.057 where: short stacking energy: -170.993 Base-Backbone interact. energy: -0.002 local terms energy: -156.822372 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -48.097 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -580.133633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.133633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.377222 (E_RNA) where: Base-Base interactions energy: -428.312 where: short stacking energy: -162.303 Base-Backbone interact. energy: -0.283 local terms energy: -151.782605 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -572.543026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.543026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.065398 (E_RNA) where: Base-Base interactions energy: -425.449 where: short stacking energy: -158.384 Base-Backbone interact. energy: -0.043 local terms energy: -147.721728 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -558.267596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.267596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.559049 (E_RNA) where: Base-Base interactions energy: -416.576 where: short stacking energy: -160.991 Base-Backbone interact. energy: -0.002 local terms energy: -142.378278 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -47.540 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -522.955466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.955466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.956587 (E_RNA) where: Base-Base interactions energy: -393.660 where: short stacking energy: -140.528 Base-Backbone interact. energy: -0.775 local terms energy: -129.522396 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -22.764 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -41.666 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -537.967122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.967122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.169544 (E_RNA) where: Base-Base interactions energy: -397.821 where: short stacking energy: -153.521 Base-Backbone interact. energy: -0.009 local terms energy: -141.339486 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -46.403 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: 10, replica: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -479.037590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.037590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.603539 (E_RNA) where: Base-Base interactions energy: -369.771 where: short stacking energy: -137.824 Base-Backbone interact. energy: 0.361 local terms energy: -114.192744 where: bonds (distance) C4'-P energy: -13.856 bonds (distance) P-C4' energy: -18.550 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -36.490 Dist. restrs. and SS energy: 4.566 (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: 208 Temperature: 0.900000 Total energy: -610.938483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.938483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.297191 (E_RNA) where: Base-Base interactions energy: -438.455 where: short stacking energy: -173.240 Base-Backbone interact. energy: -0.123 local terms energy: -172.718680 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -34.682 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -51.898 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: 2, replica: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -599.710630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.710630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.048488 (E_RNA) where: Base-Base interactions energy: -438.326 where: short stacking energy: -172.910 Base-Backbone interact. energy: -0.243 local terms energy: -161.479893 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -50.521 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: 5 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -608.952938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.952938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.083545 (E_RNA) where: Base-Base interactions energy: -447.053 where: short stacking energy: -173.630 Base-Backbone interact. energy: -0.000 local terms energy: -162.029897 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -52.817 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -584.880022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.880022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.257307 (E_RNA) where: Base-Base interactions energy: -427.184 where: short stacking energy: -163.912 Base-Backbone interact. energy: -0.001 local terms energy: -158.072397 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -51.176 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -575.585404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.585404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.309509 (E_RNA) where: Base-Base interactions energy: -417.889 where: short stacking energy: -160.420 Base-Backbone interact. energy: -0.719 local terms energy: -157.701845 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -47.123 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -577.370402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.370402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.779743 (E_RNA) where: Base-Base interactions energy: -422.159 where: short stacking energy: -163.916 Base-Backbone interact. energy: -0.003 local terms energy: -155.618209 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -558.593313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.593313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.195249 (E_RNA) where: Base-Base interactions energy: -410.967 where: short stacking energy: -157.175 Base-Backbone interact. energy: -0.010 local terms energy: -148.217822 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -48.071 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: 1 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -539.787807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.787807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.318071 (E_RNA) where: Base-Base interactions energy: -398.621 where: short stacking energy: -145.335 Base-Backbone interact. energy: -0.206 local terms energy: -141.491522 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -40.534 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: 9, replica: 9 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -546.849221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.849221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.229969 (E_RNA) where: Base-Base interactions energy: -407.017 where: short stacking energy: -157.767 Base-Backbone interact. energy: -0.001 local terms energy: -140.212167 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -47.843 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: 10, replica: 10 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -501.214828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.214828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.706237 (E_RNA) where: Base-Base interactions energy: -362.331 where: short stacking energy: -131.653 Base-Backbone interact. energy: -0.623 local terms energy: -140.752790 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -38.026 Dist. restrs. and SS energy: 2.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -611.150638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.150638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.367564 (E_RNA) where: Base-Base interactions energy: -443.489 where: short stacking energy: -173.644 Base-Backbone interact. energy: -0.422 local terms energy: -167.457408 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -49.818 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: 2, replica: 5 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -599.016078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.016078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.254192 (E_RNA) where: Base-Base interactions energy: -431.001 where: short stacking energy: -161.230 Base-Backbone interact. energy: -0.001 local terms energy: -168.251891 where: bonds (distance) C4'-P energy: -29.081 bonds (distance) P-C4' energy: -31.734 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -28.113 tors. eta vs tors. theta energy: -48.429 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: 3 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -593.804527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.804527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.869629 (E_RNA) where: Base-Base interactions energy: -432.075 where: short stacking energy: -169.899 Base-Backbone interact. energy: -0.293 local terms energy: -161.501206 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -27.795 tors. eta vs tors. theta energy: -50.775 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: 4 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -584.895757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.895757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.980243 (E_RNA) where: Base-Base interactions energy: -420.628 where: short stacking energy: -160.966 Base-Backbone interact. energy: -0.042 local terms energy: -164.310096 where: bonds (distance) C4'-P energy: -30.814 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -49.180 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: 209 Temperature: 1.100000 Total energy: -569.755116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.755116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.167153 (E_RNA) where: Base-Base interactions energy: -418.846 where: short stacking energy: -161.605 Base-Backbone interact. energy: -0.001 local terms energy: -151.319588 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -48.617 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: 6, replica: 8 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -571.294658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.294658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.880508 (E_RNA) where: Base-Base interactions energy: -423.301 where: short stacking energy: -162.920 Base-Backbone interact. energy: -0.620 local terms energy: -147.959665 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -49.045 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: 7, replica: 7 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -563.685288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.685288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.070798 (E_RNA) where: Base-Base interactions energy: -415.676 where: short stacking energy: -158.095 Base-Backbone interact. energy: -0.446 local terms energy: -147.948922 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -46.105 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: 8, replica: 9 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -554.365555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.365555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.673954 (E_RNA) where: Base-Base interactions energy: -407.825 where: short stacking energy: -150.473 Base-Backbone interact. energy: -0.004 local terms energy: -146.845127 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -47.656 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: 9, replica: 1 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -521.435723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.435723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.205729 (E_RNA) where: Base-Base interactions energy: -388.715 where: short stacking energy: -140.828 Base-Backbone interact. energy: -1.270 local terms energy: -133.219803 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -40.415 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: 10, replica: 10 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -478.336258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.336258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.048595 (E_RNA) where: Base-Base interactions energy: -355.920 where: short stacking energy: -140.621 Base-Backbone interact. energy: -1.638 local terms energy: -123.490492 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -23.563 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -36.754 Dist. restrs. and SS energy: 2.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -608.272609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.272609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.428284 (E_RNA) where: Base-Base interactions energy: -438.903 where: short stacking energy: -166.054 Base-Backbone interact. energy: -0.003 local terms energy: -169.522245 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -51.404 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: 2 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -598.693868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.693868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.957411 (E_RNA) where: Base-Base interactions energy: -441.122 where: short stacking energy: -172.180 Base-Backbone interact. energy: -0.212 local terms energy: -157.623451 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -35.515 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -595.029564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.029564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.295854 (E_RNA) where: Base-Base interactions energy: -431.451 where: short stacking energy: -166.633 Base-Backbone interact. energy: 1.200 local terms energy: -165.045615 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -28.428 tors. eta vs tors. theta energy: -51.833 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: 210 Temperature: 1.050000 Total energy: -581.346583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.346583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.743573 (E_RNA) where: Base-Base interactions energy: -429.150 where: short stacking energy: -161.388 Base-Backbone interact. energy: -0.001 local terms energy: -152.593122 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -50.070 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: 5, replica: 6 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -581.090717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.090717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.355103 (E_RNA) where: Base-Base interactions energy: -430.558 where: short stacking energy: -166.707 Base-Backbone interact. energy: -0.011 local terms energy: -150.785466 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -51.464 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -564.382224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.382224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.749144 (E_RNA) where: Base-Base interactions energy: -420.638 where: short stacking energy: -162.651 Base-Backbone interact. energy: -0.295 local terms energy: -143.816843 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -49.867 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: 7 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -559.860853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.860853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.718131 (E_RNA) where: Base-Base interactions energy: -408.649 where: short stacking energy: -157.000 Base-Backbone interact. energy: -0.003 local terms energy: -152.066897 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -49.057 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: 8, replica: 9 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -549.237640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.237640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.025238 (E_RNA) where: Base-Base interactions energy: -407.743 where: short stacking energy: -158.249 Base-Backbone interact. energy: -0.165 local terms energy: -142.117141 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -17.550 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -46.395 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -482.370261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.370261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.036386 (E_RNA) where: Base-Base interactions energy: -360.841 where: short stacking energy: -123.161 Base-Backbone interact. energy: 1.183 local terms energy: -124.378564 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -19.849 flat angles C4'-P-C4' energy: -19.939 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -39.743 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -499.152211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.152211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.882855 (E_RNA) where: Base-Base interactions energy: -371.541 where: short stacking energy: -136.579 Base-Backbone interact. energy: 0.059 local terms energy: -128.400455 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -38.261 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: 1, replica: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -606.398588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.398588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.516965 (E_RNA) where: Base-Base interactions energy: -437.728 where: short stacking energy: -170.715 Base-Backbone interact. energy: -0.002 local terms energy: -168.786982 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -33.028 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -51.439 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -604.853539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.853539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.192966 (E_RNA) where: Base-Base interactions energy: -434.993 where: short stacking energy: -173.372 Base-Backbone interact. energy: -0.000 local terms energy: -170.199858 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -32.609 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -50.509 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: 211 Temperature: 1.000000 Total energy: -596.543497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.543497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.741283 (E_RNA) where: Base-Base interactions energy: -435.266 where: short stacking energy: -166.942 Base-Backbone interact. energy: -0.001 local terms energy: -161.474229 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -49.968 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: 6 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -588.211667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.211667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.497302 (E_RNA) where: Base-Base interactions energy: -421.429 where: short stacking energy: -155.697 Base-Backbone interact. energy: -0.006 local terms energy: -167.061868 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -34.717 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -50.504 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: 5, replica: 3 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -573.618953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.618953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.062800 (E_RNA) where: Base-Base interactions energy: -423.166 where: short stacking energy: -160.567 Base-Backbone interact. energy: -0.002 local terms energy: -151.466187 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -574.929218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.929218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.517365 (E_RNA) where: Base-Base interactions energy: -422.414 where: short stacking energy: -163.209 Base-Backbone interact. energy: -0.003 local terms energy: -153.100800 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -49.461 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: 8 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -561.799854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.799854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.004002 (E_RNA) where: Base-Base interactions energy: -420.276 where: short stacking energy: -161.186 Base-Backbone interact. energy: -0.284 local terms energy: -141.444311 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -49.414 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: 8, replica: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -505.888222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.888222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.754876 (E_RNA) where: Base-Base interactions energy: -372.570 where: short stacking energy: -140.414 Base-Backbone interact. energy: -0.849 local terms energy: -134.335189 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -36.314 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -543.067408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.067408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.503175 (E_RNA) where: Base-Base interactions energy: -405.719 where: short stacking energy: -154.376 Base-Backbone interact. energy: -0.007 local terms energy: -137.777193 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -46.603 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: 10, replica: 1 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -492.839397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.839397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.198174 (E_RNA) where: Base-Base interactions energy: -373.803 where: short stacking energy: -132.160 Base-Backbone interact. energy: 1.313 local terms energy: -120.708075 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -21.084 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -38.512 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: 1, replica: 4 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -604.179667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.179667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.366903 (E_RNA) where: Base-Base interactions energy: -433.365 where: short stacking energy: -164.081 Base-Backbone interact. energy: 0.052 local terms energy: -171.053737 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -34.611 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -51.868 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: 5 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -601.183717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.183717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.406650 (E_RNA) where: Base-Base interactions energy: -438.169 where: short stacking energy: -165.473 Base-Backbone interact. energy: -0.156 local terms energy: -163.080779 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -50.926 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: 2 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -599.047771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.047771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.262733 (E_RNA) where: Base-Base interactions energy: -437.347 where: short stacking energy: -171.575 Base-Backbone interact. energy: -0.003 local terms energy: -161.912962 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -34.996 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -51.504 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: 6 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -588.538870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.538870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.054052 (E_RNA) where: Base-Base interactions energy: -427.067 where: short stacking energy: -164.818 Base-Backbone interact. energy: -0.000 local terms energy: -161.986750 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -47.807 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: 7 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -569.718254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.718254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.262080 (E_RNA) where: Base-Base interactions energy: -424.387 where: short stacking energy: -161.565 Base-Backbone interact. energy: -0.001 local terms energy: -147.479906 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -46.976 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.606 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -571.303389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.303389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.990200 (E_RNA) where: Base-Base interactions energy: -424.627 where: short stacking energy: -161.709 Base-Backbone interact. energy: -0.158 local terms energy: -147.205777 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -50.678 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -528.563672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.563672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.007526 (E_RNA) where: Base-Base interactions energy: -396.371 where: short stacking energy: -146.582 Base-Backbone interact. energy: -2.054 local terms energy: -130.582876 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -15.845 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -40.698 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: 8, replica: 8 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -562.363105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.363105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.705665 (E_RNA) where: Base-Base interactions energy: -409.105 where: short stacking energy: -159.034 Base-Backbone interact. energy: -0.004 local terms energy: -153.596496 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -49.820 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: 9, replica: 1 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -505.147936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.147936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.727260 (E_RNA) where: Base-Base interactions energy: -381.065 where: short stacking energy: -133.575 Base-Backbone interact. energy: -1.333 local terms energy: -123.330165 where: bonds (distance) C4'-P energy: -11.414 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -37.745 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: 10, replica: 9 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -542.003823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.003823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.320961 (E_RNA) where: Base-Base interactions energy: -417.550 where: short stacking energy: -156.803 Base-Backbone interact. energy: -0.001 local terms energy: -124.770619 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -7.833 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -50.190 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: 1, replica: 4 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -606.300423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.300423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.665839 (E_RNA) where: Base-Base interactions energy: -435.339 where: short stacking energy: -168.558 Base-Backbone interact. energy: 1.115 local terms energy: -172.441968 where: bonds (distance) C4'-P energy: -33.314 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -52.646 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -602.752860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.752860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.836459 (E_RNA) where: Base-Base interactions energy: -441.739 where: short stacking energy: -173.464 Base-Backbone interact. energy: -0.001 local terms energy: -161.097012 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -598.058420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.058420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.127709 (E_RNA) where: Base-Base interactions energy: -439.604 where: short stacking energy: -166.553 Base-Backbone interact. energy: -0.004 local terms energy: -158.519636 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -34.717 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -578.958163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.958163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.135737 (E_RNA) where: Base-Base interactions energy: -431.852 where: short stacking energy: -169.835 Base-Backbone interact. energy: -0.003 local terms energy: -147.280547 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -46.944 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: 7 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -577.572507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.572507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.801157 (E_RNA) where: Base-Base interactions energy: -429.027 where: short stacking energy: -160.976 Base-Backbone interact. energy: -0.239 local terms energy: -148.535686 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -49.927 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: 10 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -546.530640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.530640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.021274 (E_RNA) where: Base-Base interactions energy: -403.864 where: short stacking energy: -149.382 Base-Backbone interact. energy: -1.746 local terms energy: -141.410760 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -41.045 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: 3 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -566.676250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.676250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.787254 (E_RNA) where: Base-Base interactions energy: -424.359 where: short stacking energy: -166.453 Base-Backbone interact. energy: -0.003 local terms energy: -142.424966 where: bonds (distance) C4'-P energy: -15.371 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -49.078 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: 8, replica: 8 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -569.880928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.880928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.727321 (E_RNA) where: Base-Base interactions energy: -426.973 where: short stacking energy: -167.690 Base-Backbone interact. energy: -0.043 local terms energy: -143.712136 where: bonds (distance) C4'-P energy: -16.776 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -49.163 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: 9, replica: 1 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -497.669257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.669257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.520373 (E_RNA) where: Base-Base interactions energy: -354.900 where: short stacking energy: -129.564 Base-Backbone interact. energy: -0.727 local terms energy: -144.894010 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -38.460 Dist. restrs. and SS energy: 2.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -560.327535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.327535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.866015 (E_RNA) where: Base-Base interactions energy: -417.625 where: short stacking energy: -160.171 Base-Backbone interact. energy: -0.002 local terms energy: -143.238787 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -48.876 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: 1, replica: 2 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -608.898400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.898400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.978325 (E_RNA) where: Base-Base interactions energy: -443.672 where: short stacking energy: -173.764 Base-Backbone interact. energy: 0.160 local terms energy: -165.465989 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -36.762 flat angles P-C4'-P energy: -28.714 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -607.139852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.139852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.299415 (E_RNA) where: Base-Base interactions energy: -442.607 where: short stacking energy: -171.346 Base-Backbone interact. energy: -0.000 local terms energy: -164.691738 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -51.861 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -605.713705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.713705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.793321 (E_RNA) where: Base-Base interactions energy: -441.112 where: short stacking energy: -171.576 Base-Backbone interact. energy: -0.001 local terms energy: -164.680852 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -591.358738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.358738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.718168 (E_RNA) where: Base-Base interactions energy: -432.861 where: short stacking energy: -163.758 Base-Backbone interact. energy: -0.239 local terms energy: -158.617936 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -52.805 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: 10 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -542.508963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.508963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.895646 (E_RNA) where: Base-Base interactions energy: -402.133 where: short stacking energy: -151.489 Base-Backbone interact. energy: 0.956 local terms energy: -141.718176 where: bonds (distance) C4'-P energy: -30.017 bonds (distance) P-C4' energy: -18.869 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -39.197 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: 7 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -569.072669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.072669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.229117 (E_RNA) where: Base-Base interactions energy: -415.913 where: short stacking energy: -158.656 Base-Backbone interact. energy: -0.002 local terms energy: -153.313474 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -50.179 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: 7, replica: 8 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -559.625106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.625106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.076424 (E_RNA) where: Base-Base interactions energy: -419.699 where: short stacking energy: -156.623 Base-Backbone interact. energy: -0.002 local terms energy: -140.375801 where: bonds (distance) C4'-P energy: -15.309 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -47.469 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -570.810552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.810552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.105536 (E_RNA) where: Base-Base interactions energy: -417.335 where: short stacking energy: -161.203 Base-Backbone interact. energy: -0.001 local terms energy: -153.859620 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -50.449 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -550.493637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.493637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.046515 (E_RNA) where: Base-Base interactions energy: -415.794 where: short stacking energy: -155.550 Base-Backbone interact. energy: -0.042 local terms energy: -135.210481 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -49.595 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: 10, replica: 1 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -484.253656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.253656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.349220 (E_RNA) where: Base-Base interactions energy: -358.800 where: short stacking energy: -132.825 Base-Backbone interact. energy: -1.060 local terms energy: -128.489509 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -33.611 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: 1, replica: 2 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -608.727193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.727193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.916030 (E_RNA) where: Base-Base interactions energy: -443.468 where: short stacking energy: -169.723 Base-Backbone interact. energy: -0.002 local terms energy: -165.446123 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -49.463 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: 5 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -590.380127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.380127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.442737 (E_RNA) where: Base-Base interactions energy: -438.714 where: short stacking energy: -169.131 Base-Backbone interact. energy: -0.242 local terms energy: -151.486728 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -51.335 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -589.157696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.157696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.427309 (E_RNA) where: Base-Base interactions energy: -428.149 where: short stacking energy: -161.210 Base-Backbone interact. energy: 1.439 local terms energy: -162.717589 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -32.289 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -50.937 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: 215 Temperature: 1.050000 Total energy: -593.866660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.866660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.575844 (E_RNA) where: Base-Base interactions energy: -431.112 where: short stacking energy: -169.883 Base-Backbone interact. energy: -0.558 local terms energy: -162.905386 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -541.687887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.687887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.297789 (E_RNA) where: Base-Base interactions energy: -397.164 where: short stacking energy: -154.466 Base-Backbone interact. energy: 2.369 local terms energy: -147.502605 where: bonds (distance) C4'-P energy: -32.933 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -38.216 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: 7 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -574.102202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.102202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.270484 (E_RNA) where: Base-Base interactions energy: -417.416 where: short stacking energy: -161.070 Base-Backbone interact. energy: -0.043 local terms energy: -156.811313 where: bonds (distance) C4'-P energy: -31.792 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -49.064 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: 8 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -577.892720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.892720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.272860 (E_RNA) where: Base-Base interactions energy: -426.868 where: short stacking energy: -172.989 Base-Backbone interact. energy: -0.292 local terms energy: -151.113637 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -48.614 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: 8, replica: 9 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -541.498772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.498772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.673967 (E_RNA) where: Base-Base interactions energy: -402.844 where: short stacking energy: -151.985 Base-Backbone interact. energy: -0.042 local terms energy: -138.788383 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -45.059 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -555.329195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.329195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.465727 (E_RNA) where: Base-Base interactions energy: -409.081 where: short stacking energy: -153.161 Base-Backbone interact. energy: -0.000 local terms energy: -146.384092 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -49.432 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: 10, replica: 1 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -480.292938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.292938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.887593 (E_RNA) where: Base-Base interactions energy: -359.370 where: short stacking energy: -134.877 Base-Backbone interact. energy: -0.077 local terms energy: -124.440884 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -37.340 Dist. restrs. and SS energy: 3.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -596.927542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.927542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.219225 (E_RNA) where: Base-Base interactions energy: -436.972 where: short stacking energy: -165.019 Base-Backbone interact. energy: -0.240 local terms energy: -160.007412 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -49.435 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: 2 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -598.339360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.339360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.491562 (E_RNA) where: Base-Base interactions energy: -434.617 where: short stacking energy: -174.008 Base-Backbone interact. energy: -0.006 local terms energy: -163.869305 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -50.524 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: 4 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -596.292762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.292762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.577866 (E_RNA) where: Base-Base interactions energy: -438.760 where: short stacking energy: -167.121 Base-Backbone interact. energy: -0.001 local terms energy: -157.817612 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -49.456 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: 6 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -588.315202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.315202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.106188 (E_RNA) where: Base-Base interactions energy: -420.951 where: short stacking energy: -167.394 Base-Backbone interact. energy: -0.004 local terms energy: -168.151385 where: bonds (distance) C4'-P energy: -31.532 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -50.756 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: 5, replica: 7 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -581.566223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.566223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.190684 (E_RNA) where: Base-Base interactions energy: -424.649 where: short stacking energy: -162.841 Base-Backbone interact. energy: -0.157 local terms energy: -157.384273 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -47.950 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: 6, replica: 10 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -527.301360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.301360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.216508 (E_RNA) where: Base-Base interactions energy: -386.353 where: short stacking energy: -146.076 Base-Backbone interact. energy: -1.259 local terms energy: -141.604816 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -44.093 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -562.735341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.735341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.164491 (E_RNA) where: Base-Base interactions energy: -416.087 where: short stacking energy: -158.859 Base-Backbone interact. energy: -0.001 local terms energy: -147.076857 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -552.180015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.180015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.595425 (E_RNA) where: Base-Base interactions energy: -418.990 where: short stacking energy: -159.907 Base-Backbone interact. energy: -0.001 local terms energy: -133.604250 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -46.096 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: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -491.871123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.871123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.074944 (E_RNA) where: Base-Base interactions energy: -380.531 where: short stacking energy: -137.965 Base-Backbone interact. energy: -0.433 local terms energy: -114.110664 where: bonds (distance) C4'-P energy: -9.592 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -38.571 Dist. restrs. and SS energy: 3.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -551.144141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.144141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.327540 (E_RNA) where: Base-Base interactions energy: -416.647 where: short stacking energy: -158.219 Base-Backbone interact. energy: -0.000 local terms energy: -134.680674 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -44.717 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: 1, replica: 5 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -598.993524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.993524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.097057 (E_RNA) where: Base-Base interactions energy: -436.289 where: short stacking energy: -165.066 Base-Backbone interact. energy: -0.007 local terms energy: -162.801230 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -50.854 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -610.571870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.571870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.686043 (E_RNA) where: Base-Base interactions energy: -446.994 where: short stacking energy: -172.985 Base-Backbone interact. energy: -0.001 local terms energy: -163.691584 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -590.539400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.539400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.885498 (E_RNA) where: Base-Base interactions energy: -434.963 where: short stacking energy: -165.683 Base-Backbone interact. energy: -0.122 local terms energy: -155.799999 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -50.653 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: 7 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -592.131912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.131912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.392844 (E_RNA) where: Base-Base interactions energy: -433.414 where: short stacking energy: -169.959 Base-Backbone interact. energy: -0.001 local terms energy: -158.977760 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -51.154 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -588.836808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.836808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.269410 (E_RNA) where: Base-Base interactions energy: -422.681 where: short stacking energy: -167.741 Base-Backbone interact. energy: -0.001 local terms energy: -166.587242 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -51.316 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: 6, replica: 8 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -573.631479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.631479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.029201 (E_RNA) where: Base-Base interactions energy: -423.985 where: short stacking energy: -167.785 Base-Backbone interact. energy: -0.000 local terms energy: -150.044185 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -50.219 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: 7, replica: 10 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -524.254914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.254914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.755652 (E_RNA) where: Base-Base interactions energy: -394.063 where: short stacking energy: -146.353 Base-Backbone interact. energy: 3.032 local terms energy: -133.724466 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -36.352 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: 8, replica: 9 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -550.963920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.963920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.818855 (E_RNA) where: Base-Base interactions energy: -409.803 where: short stacking energy: -157.957 Base-Backbone interact. energy: 0.675 local terms energy: -142.690663 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -16.609 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -48.106 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -506.773090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.773090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.354521 (E_RNA) where: Base-Base interactions energy: -387.283 where: short stacking energy: -144.960 Base-Backbone interact. energy: 0.341 local terms energy: -120.412921 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -12.773 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -36.942 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: 10, replica: 3 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -552.640982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.640982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.921909 (E_RNA) where: Base-Base interactions energy: -418.000 where: short stacking energy: -156.057 Base-Backbone interact. energy: -0.007 local terms energy: -134.914728 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -18.099 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -49.249 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: 1, replica: 4 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -618.442103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.442103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.662134 (E_RNA) where: Base-Base interactions energy: -447.263 where: short stacking energy: -173.773 Base-Backbone interact. energy: -0.009 local terms energy: -171.389965 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -52.984 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -587.986299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.986299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.501437 (E_RNA) where: Base-Base interactions energy: -432.677 where: short stacking energy: -171.672 Base-Backbone interact. energy: -0.001 local terms energy: -155.823365 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -48.331 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: 3, replica: 7 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -594.953166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.953166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.206965 (E_RNA) where: Base-Base interactions energy: -433.608 where: short stacking energy: -168.023 Base-Backbone interact. energy: -0.001 local terms energy: -161.597503 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -31.004 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -49.579 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: 4, replica: 2 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -583.486058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.486058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.818636 (E_RNA) where: Base-Base interactions energy: -425.033 where: short stacking energy: -160.289 Base-Backbone interact. energy: -0.281 local terms energy: -158.504614 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -588.502951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.502951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.545969 (E_RNA) where: Base-Base interactions energy: -433.730 where: short stacking energy: -166.985 Base-Backbone interact. energy: -0.002 local terms energy: -154.814429 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -573.653706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.653706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.952291 (E_RNA) where: Base-Base interactions energy: -419.851 where: short stacking energy: -153.675 Base-Backbone interact. energy: -0.001 local terms energy: -154.099644 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -50.259 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: 7, replica: 9 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -586.676345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.676345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.928775 (E_RNA) where: Base-Base interactions energy: -427.716 where: short stacking energy: -164.883 Base-Backbone interact. energy: -0.001 local terms energy: -159.212490 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -50.096 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: 8, replica: 10 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -516.166944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.166944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.438215 (E_RNA) where: Base-Base interactions energy: -383.825 where: short stacking energy: -141.161 Base-Backbone interact. energy: 0.737 local terms energy: -136.350247 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -38.095 Dist. restrs. and SS energy: 3.271 (S_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: 218 Temperature: 1.300000 Total energy: -555.695215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.695215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.381240 (E_RNA) where: Base-Base interactions energy: -405.564 where: short stacking energy: -164.131 Base-Backbone interact. energy: -0.004 local terms energy: -150.813198 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -49.268 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: 10, replica: 1 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -486.958353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.958353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.517906 (E_RNA) where: Base-Base interactions energy: -357.182 where: short stacking energy: -129.769 Base-Backbone interact. energy: -0.627 local terms energy: -132.708872 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -40.557 Dist. restrs. and SS energy: 3.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -605.289160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.289160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.381909 (E_RNA) where: Base-Base interactions energy: -445.558 where: short stacking energy: -177.822 Base-Backbone interact. energy: -0.000 local terms energy: -159.823219 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -50.914 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -594.210611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.210611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.526344 (E_RNA) where: Base-Base interactions energy: -434.501 where: short stacking energy: -169.642 Base-Backbone interact. energy: -0.004 local terms energy: -160.021369 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -49.572 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: 5 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -584.817236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.817236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.131554 (E_RNA) where: Base-Base interactions energy: -430.315 where: short stacking energy: -168.018 Base-Backbone interact. energy: -0.290 local terms energy: -154.525929 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -49.262 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: 2 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -592.812402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.812402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.172905 (E_RNA) where: Base-Base interactions energy: -433.169 where: short stacking energy: -167.199 Base-Backbone interact. energy: -0.000 local terms energy: -160.003985 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -589.934389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.934389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.115102 (E_RNA) where: Base-Base interactions energy: -440.713 where: short stacking energy: -174.084 Base-Backbone interact. energy: -0.000 local terms energy: -149.402145 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -49.318 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: 8 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -576.926295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.926295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.204422 (E_RNA) where: Base-Base interactions energy: -421.326 where: short stacking energy: -159.802 Base-Backbone interact. energy: -0.412 local terms energy: -155.466081 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -47.721 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: 7, replica: 9 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -571.018140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.018140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.546554 (E_RNA) where: Base-Base interactions energy: -415.077 where: short stacking energy: -157.422 Base-Backbone interact. energy: -0.000 local terms energy: -156.469642 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -49.101 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: 8, replica: 3 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -561.992923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.992923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.401716 (E_RNA) where: Base-Base interactions energy: -401.846 where: short stacking energy: -155.892 Base-Backbone interact. energy: -0.005 local terms energy: -160.550180 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -504.318734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.318734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.692262 (E_RNA) where: Base-Base interactions energy: -374.927 where: short stacking energy: -136.279 Base-Backbone interact. energy: 1.156 local terms energy: -132.920682 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -37.893 Dist. restrs. and SS energy: 2.374 (S_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: 219 Temperature: 1.350000 Total energy: -498.251353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.251353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.332047 (E_RNA) where: Base-Base interactions energy: -373.577 where: short stacking energy: -141.917 Base-Backbone interact. energy: -1.193 local terms energy: -127.031218 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -38.973 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.469 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -607.272492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.272492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.593681 (E_RNA) where: Base-Base interactions energy: -440.791 where: short stacking energy: -172.449 Base-Backbone interact. energy: -0.000 local terms energy: -166.801988 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -52.594 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: 7 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -590.662377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.662377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.868755 (E_RNA) where: Base-Base interactions energy: -435.380 where: short stacking energy: -166.689 Base-Backbone interact. energy: -0.077 local terms energy: -155.412269 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -47.683 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -591.634147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.634147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.802783 (E_RNA) where: Base-Base interactions energy: -428.119 where: short stacking energy: -169.026 Base-Backbone interact. energy: -0.148 local terms energy: -163.536142 where: bonds (distance) C4'-P energy: -29.573 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -48.328 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: 5 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -583.868994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.868994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.525362 (E_RNA) where: Base-Base interactions energy: -425.597 where: short stacking energy: -165.776 Base-Backbone interact. energy: -0.002 local terms energy: -158.926384 where: bonds (distance) C4'-P energy: -30.278 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -48.162 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: 5, replica: 6 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -592.043528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.043528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.339347 (E_RNA) where: Base-Base interactions energy: -425.726 where: short stacking energy: -166.920 Base-Backbone interact. energy: -0.000 local terms energy: -166.612830 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -27.862 tors. eta vs tors. theta energy: -51.421 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: 6, replica: 8 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -577.504761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.504761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.262547 (E_RNA) where: Base-Base interactions energy: -429.686 where: short stacking energy: -161.317 Base-Backbone interact. energy: -0.001 local terms energy: -148.575960 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -48.945 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: 7, replica: 9 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -556.678936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.678936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.127529 (E_RNA) where: Base-Base interactions energy: -413.799 where: short stacking energy: -156.244 Base-Backbone interact. energy: -0.584 local terms energy: -142.744066 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -48.665 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: 8, replica: 3 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -568.209919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.209919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.090780 (E_RNA) where: Base-Base interactions energy: -416.435 where: short stacking energy: -162.584 Base-Backbone interact. energy: -0.157 local terms energy: -152.499194 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -49.180 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: 9, replica: 10 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -499.541543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.541543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.042625 (E_RNA) where: Base-Base interactions energy: -377.912 where: short stacking energy: -140.849 Base-Backbone interact. energy: 0.918 local terms energy: -130.048834 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -36.486 Dist. restrs. and SS energy: 7.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -473.249508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.249508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.282714 (E_RNA) where: Base-Base interactions energy: -357.747 where: short stacking energy: -133.319 Base-Backbone interact. energy: -0.831 local terms energy: -118.705209 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -33.487 Dist. restrs. and SS energy: 4.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -610.853122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.853122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.247320 (E_RNA) where: Base-Base interactions energy: -444.114 where: short stacking energy: -173.125 Base-Backbone interact. energy: -0.000 local terms energy: -167.133044 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -31.347 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -50.973 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -599.476593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.476593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.595674 (E_RNA) where: Base-Base interactions energy: -437.897 where: short stacking energy: -168.917 Base-Backbone interact. energy: -0.003 local terms energy: -161.695462 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -48.883 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: 3, replica: 7 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -589.916911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.916911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.387737 (E_RNA) where: Base-Base interactions energy: -430.456 where: short stacking energy: -165.472 Base-Backbone interact. energy: -0.028 local terms energy: -159.903650 where: bonds (distance) C4'-P energy: -27.607 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -48.651 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: 4, replica: 6 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -596.520898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.520898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.851317 (E_RNA) where: Base-Base interactions energy: -426.867 where: short stacking energy: -158.924 Base-Backbone interact. energy: -0.001 local terms energy: -169.984020 where: bonds (distance) C4'-P energy: -31.774 bonds (distance) P-C4' energy: -32.907 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -582.127673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.127673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.433122 (E_RNA) where: Base-Base interactions energy: -431.254 where: short stacking energy: -168.710 Base-Backbone interact. energy: -0.001 local terms energy: -151.177987 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -48.886 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: 6, replica: 9 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -575.167732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.167732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.369283 (E_RNA) where: Base-Base interactions energy: -420.875 where: short stacking energy: -156.008 Base-Backbone interact. energy: -0.246 local terms energy: -154.248133 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -47.614 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: 8 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -559.248194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.248194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.758706 (E_RNA) where: Base-Base interactions energy: -413.407 where: short stacking energy: -154.499 Base-Backbone interact. energy: -0.003 local terms energy: -146.348869 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -48.990 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: 8, replica: 3 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -572.157092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.157092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.721666 (E_RNA) where: Base-Base interactions energy: -421.622 where: short stacking energy: -161.255 Base-Backbone interact. energy: -0.043 local terms energy: -151.055892 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -51.188 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -487.618713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.618713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.083089 (E_RNA) where: Base-Base interactions energy: -368.594 where: short stacking energy: -134.357 Base-Backbone interact. energy: 0.095 local terms energy: -119.584119 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -35.323 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -502.785241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.785241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.183725 (E_RNA) where: Base-Base interactions energy: -376.846 where: short stacking energy: -136.229 Base-Backbone interact. energy: 0.290 local terms energy: -126.923283 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -34.379 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -603.656302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.656302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.817581 (E_RNA) where: Base-Base interactions energy: -444.618 where: short stacking energy: -174.181 Base-Backbone interact. energy: -0.123 local terms energy: -159.076267 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -52.064 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: 4 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -604.259861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.259861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.835720 (E_RNA) where: Base-Base interactions energy: -439.165 where: short stacking energy: -172.853 Base-Backbone interact. energy: -0.000 local terms energy: -165.670442 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -51.764 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: 3, replica: 7 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -583.392242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.392242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.121713 (E_RNA) where: Base-Base interactions energy: -424.295 where: short stacking energy: -166.497 Base-Backbone interact. energy: -0.000 local terms energy: -159.826558 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -49.228 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: 4, replica: 6 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -583.881920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.881920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.005781 (E_RNA) where: Base-Base interactions energy: -425.858 where: short stacking energy: -160.512 Base-Backbone interact. energy: -0.000 local terms energy: -158.147595 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: -49.250 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: 5, replica: 5 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -588.951458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.951458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.394409 (E_RNA) where: Base-Base interactions energy: -427.669 where: short stacking energy: -164.509 Base-Backbone interact. energy: -0.000 local terms energy: -161.724607 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -51.887 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -576.145124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.145124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.650374 (E_RNA) where: Base-Base interactions energy: -420.582 where: short stacking energy: -163.463 Base-Backbone interact. energy: -0.003 local terms energy: -156.065482 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -583.384245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.384245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.859841 (E_RNA) where: Base-Base interactions energy: -431.713 where: short stacking energy: -169.180 Base-Backbone interact. energy: -0.280 local terms energy: -151.866867 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -48.077 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: 8, replica: 8 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -541.341498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.341498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.861401 (E_RNA) where: Base-Base interactions energy: -397.797 where: short stacking energy: -152.204 Base-Backbone interact. energy: -0.007 local terms energy: -144.056506 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -44.899 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: 9, replica: 10 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -498.367800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.367800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.891665 (E_RNA) where: Base-Base interactions energy: -366.348 where: short stacking energy: -131.817 Base-Backbone interact. energy: -1.163 local terms energy: -133.380881 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -36.382 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -482.498393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.498393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.401123 (E_RNA) where: Base-Base interactions energy: -362.158 where: short stacking energy: -131.892 Base-Backbone interact. energy: 1.183 local terms energy: -122.426605 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -37.312 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: 1, replica: 2 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -607.586844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.586844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.877302 (E_RNA) where: Base-Base interactions energy: -445.294 where: short stacking energy: -174.454 Base-Backbone interact. energy: -0.041 local terms energy: -162.541730 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -51.784 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -605.899200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.899200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.065023 (E_RNA) where: Base-Base interactions energy: -442.906 where: short stacking energy: -172.056 Base-Backbone interact. energy: -0.003 local terms energy: -163.155929 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -586.844000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.844000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.916812 (E_RNA) where: Base-Base interactions energy: -425.591 where: short stacking energy: -161.326 Base-Backbone interact. energy: -0.003 local terms energy: -161.322599 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -48.405 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: 223 Temperature: 1.050000 Total energy: -588.384968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.384968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.845995 (E_RNA) where: Base-Base interactions energy: -433.291 where: short stacking energy: -167.566 Base-Backbone interact. energy: -0.001 local terms energy: -155.554567 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -49.825 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: 5 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -587.869541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.869541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.010949 (E_RNA) where: Base-Base interactions energy: -429.386 where: short stacking energy: -163.857 Base-Backbone interact. energy: -0.122 local terms energy: -158.502476 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -28.997 tors. eta vs tors. theta energy: -50.440 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: 6, replica: 9 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -574.041485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.041485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.497708 (E_RNA) where: Base-Base interactions energy: -416.889 where: short stacking energy: -161.652 Base-Backbone interact. energy: -0.003 local terms energy: -157.605550 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -48.426 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: 7, replica: 3 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -573.390666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.390666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.133180 (E_RNA) where: Base-Base interactions energy: -415.152 where: short stacking energy: -164.576 Base-Backbone interact. energy: -0.000 local terms energy: -158.980947 where: bonds (distance) C4'-P energy: -31.546 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -28.625 tors. eta vs tors. theta energy: -52.111 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: 8, replica: 8 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -548.054038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.054038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.383414 (E_RNA) where: Base-Base interactions energy: -410.174 where: short stacking energy: -154.313 Base-Backbone interact. energy: -0.001 local terms energy: -138.207929 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -45.294 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: 9, replica: 10 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -503.358853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.358853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.271807 (E_RNA) where: Base-Base interactions energy: -374.035 where: short stacking energy: -135.193 Base-Backbone interact. energy: -0.423 local terms energy: -131.813873 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -38.640 Dist. restrs. and SS energy: 2.913 (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: 1 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -501.275692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.275692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.566015 (E_RNA) where: Base-Base interactions energy: -368.466 where: short stacking energy: -129.274 Base-Backbone interact. energy: -2.241 local terms energy: -132.859256 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -35.867 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: 1, replica: 2 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -600.421087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.421087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.592928 (E_RNA) where: Base-Base interactions energy: -447.356 where: short stacking energy: -171.608 Base-Backbone interact. energy: -0.001 local terms energy: -153.236360 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -49.402 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: 4 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -600.361512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.361512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.069069 (E_RNA) where: Base-Base interactions energy: -437.466 where: short stacking energy: -174.720 Base-Backbone interact. energy: -0.042 local terms energy: -163.560994 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -50.915 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: 6 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -596.783448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.783448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.892068 (E_RNA) where: Base-Base interactions energy: -438.311 where: short stacking energy: -167.324 Base-Backbone interact. energy: 1.404 local terms energy: -159.985998 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -586.131163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.131163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.445367 (E_RNA) where: Base-Base interactions energy: -431.133 where: short stacking energy: -166.635 Base-Backbone interact. energy: -0.002 local terms energy: -155.310756 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -47.205 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: 5 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -585.044130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.044130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.399119 (E_RNA) where: Base-Base interactions energy: -432.466 where: short stacking energy: -167.222 Base-Backbone interact. energy: -0.001 local terms energy: -152.932469 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -50.888 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -572.648993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.648993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.154825 (E_RNA) where: Base-Base interactions energy: -417.514 where: short stacking energy: -156.193 Base-Backbone interact. energy: -0.047 local terms energy: -155.594083 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -50.771 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: 224 Temperature: 1.200000 Total energy: -561.710170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.710170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.140162 (E_RNA) where: Base-Base interactions energy: -412.661 where: short stacking energy: -157.900 Base-Backbone interact. energy: -0.003 local terms energy: -149.476755 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -45.799 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: 3 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -567.208923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.208923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.588654 (E_RNA) where: Base-Base interactions energy: -420.606 where: short stacking energy: -161.442 Base-Backbone interact. energy: -0.002 local terms energy: -146.981190 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -48.268 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: 9, replica: 1 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -508.066060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.066060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.815382 (E_RNA) where: Base-Base interactions energy: -380.846 where: short stacking energy: -141.838 Base-Backbone interact. energy: 0.739 local terms energy: -128.708234 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -35.210 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: 10, replica: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -496.217047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.217047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.919994 (E_RNA) where: Base-Base interactions energy: -378.350 where: short stacking energy: -145.075 Base-Backbone interact. energy: 0.570 local terms energy: -122.139793 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -18.501 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -41.092 Dist. restrs. and SS energy: 3.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -599.210150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.210150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.549268 (E_RNA) where: Base-Base interactions energy: -440.259 where: short stacking energy: -171.292 Base-Backbone interact. energy: -0.589 local terms energy: -158.701559 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -49.575 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: 4 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -596.174361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.174361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.471448 (E_RNA) where: Base-Base interactions energy: -437.370 where: short stacking energy: -169.796 Base-Backbone interact. energy: -0.002 local terms energy: -159.100194 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -51.013 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -582.669957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.669957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.905516 (E_RNA) where: Base-Base interactions energy: -424.869 where: short stacking energy: -158.844 Base-Backbone interact. energy: -0.008 local terms energy: -158.029431 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -581.384513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.384513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.817026 (E_RNA) where: Base-Base interactions energy: -423.151 where: short stacking energy: -165.899 Base-Backbone interact. energy: -0.002 local terms energy: -158.664690 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -49.612 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: 5, replica: 7 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -569.571428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.571428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.946695 (E_RNA) where: Base-Base interactions energy: -420.801 where: short stacking energy: -158.946 Base-Backbone interact. energy: -0.486 local terms energy: -148.659972 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -47.530 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: 6, replica: 8 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -561.742425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.742425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.937150 (E_RNA) where: Base-Base interactions energy: -414.808 where: short stacking energy: -159.504 Base-Backbone interact. energy: 0.165 local terms energy: -147.294517 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -49.993 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: 7, replica: 9 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -567.404968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.404968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.577193 (E_RNA) where: Base-Base interactions energy: -417.593 where: short stacking energy: -157.297 Base-Backbone interact. energy: -0.026 local terms energy: -149.957870 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -47.478 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: 8, replica: 3 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -550.525664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.525664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.002269 (E_RNA) where: Base-Base interactions energy: -410.939 where: short stacking energy: -156.154 Base-Backbone interact. energy: -0.159 local terms energy: -139.904238 where: bonds (distance) C4'-P energy: -14.458 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -49.152 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: 9, replica: 1 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -499.014832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.014832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.440621 (E_RNA) where: Base-Base interactions energy: -364.572 where: short stacking energy: -130.784 Base-Backbone interact. energy: -0.382 local terms energy: -136.486560 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -39.454 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: 10, replica: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -489.779437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.779437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.024300 (E_RNA) where: Base-Base interactions energy: -366.086 where: short stacking energy: -133.196 Base-Backbone interact. energy: 1.796 local terms energy: -126.734163 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -20.272 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -37.714 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: 1, replica: 4 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -596.419275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.419275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.608004 (E_RNA) where: Base-Base interactions energy: -434.994 where: short stacking energy: -166.941 Base-Backbone interact. energy: -0.011 local terms energy: -161.603230 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -49.455 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: 2 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -587.891544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.891544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.533387 (E_RNA) where: Base-Base interactions energy: -425.208 where: short stacking energy: -164.806 Base-Backbone interact. energy: -0.000 local terms energy: -163.325553 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -31.886 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -49.359 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: 3, replica: 5 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -589.820237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.820237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.322015 (E_RNA) where: Base-Base interactions energy: -430.975 where: short stacking energy: -169.575 Base-Backbone interact. energy: -0.330 local terms energy: -159.016450 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -51.187 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: 4, replica: 6 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -583.643012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.643012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.387361 (E_RNA) where: Base-Base interactions energy: -433.748 where: short stacking energy: -167.916 Base-Backbone interact. energy: -0.006 local terms energy: -150.632629 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -50.053 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: 5, replica: 8 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -575.451005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.451005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.614123 (E_RNA) where: Base-Base interactions energy: -425.997 where: short stacking energy: -158.738 Base-Backbone interact. energy: -0.001 local terms energy: -149.615853 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -51.495 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: 6, replica: 7 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -558.717886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.717886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.070232 (E_RNA) where: Base-Base interactions energy: -424.875 where: short stacking energy: -165.919 Base-Backbone interact. energy: -0.281 local terms energy: -133.914270 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -22.381 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -47.122 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: 7, replica: 9 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -569.870917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.870917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.161399 (E_RNA) where: Base-Base interactions energy: -415.879 where: short stacking energy: -154.827 Base-Backbone interact. energy: -0.159 local terms energy: -154.123137 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -35.622 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -48.873 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: 8, replica: 3 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -564.115705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.115705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.217820 (E_RNA) where: Base-Base interactions energy: -425.702 where: short stacking energy: -162.547 Base-Backbone interact. energy: -0.000 local terms energy: -139.947291 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -17.038 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.432 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -488.497712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.497712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.720053 (E_RNA) where: Base-Base interactions energy: -363.200 where: short stacking energy: -133.897 Base-Backbone interact. energy: 0.824 local terms energy: -128.343403 where: bonds (distance) C4'-P energy: -16.150 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -38.824 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: 10, replica: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -486.522810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.522810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.439999 (E_RNA) where: Base-Base interactions energy: -357.816 where: short stacking energy: -128.182 Base-Backbone interact. energy: -1.051 local terms energy: -128.572992 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -41.756 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: 1, replica: 4 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -601.221137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.221137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.300641 (E_RNA) where: Base-Base interactions energy: -440.065 where: short stacking energy: -170.779 Base-Backbone interact. energy: -0.002 local terms energy: -161.233838 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -48.360 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -602.271091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.271091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.485975 (E_RNA) where: Base-Base interactions energy: -443.009 where: short stacking energy: -168.683 Base-Backbone interact. energy: -0.002 local terms energy: -159.475450 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -50.989 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -589.256660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.256660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.845925 (E_RNA) where: Base-Base interactions energy: -430.877 where: short stacking energy: -168.013 Base-Backbone interact. energy: -0.006 local terms energy: -158.963373 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -50.854 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: 4, replica: 8 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -579.432379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.432379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.557824 (E_RNA) where: Base-Base interactions energy: -421.062 where: short stacking energy: -164.678 Base-Backbone interact. energy: -0.001 local terms energy: -158.494174 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -48.112 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: 6 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -581.452136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.452136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.030953 (E_RNA) where: Base-Base interactions energy: -421.300 where: short stacking energy: -160.416 Base-Backbone interact. energy: -0.412 local terms energy: -160.318594 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -49.050 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: 9 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -571.098791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.098791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.354615 (E_RNA) where: Base-Base interactions energy: -428.466 where: short stacking energy: -163.795 Base-Backbone interact. energy: -0.607 local terms energy: -142.282161 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -47.673 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: 7, replica: 7 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -563.865381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.865381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.253272 (E_RNA) where: Base-Base interactions energy: -413.264 where: short stacking energy: -153.496 Base-Backbone interact. energy: -0.157 local terms energy: -150.832264 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -48.571 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: 8, replica: 3 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -549.254679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.254679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.099267 (E_RNA) where: Base-Base interactions energy: -410.389 where: short stacking energy: -162.105 Base-Backbone interact. energy: -0.125 local terms energy: -140.441126 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -504.257568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.257568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.178205 (E_RNA) where: Base-Base interactions energy: -367.884 where: short stacking energy: -136.607 Base-Backbone interact. energy: 1.091 local terms energy: -138.384939 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -39.746 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -488.536920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.536920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.797857 (E_RNA) where: Base-Base interactions energy: -367.302 where: short stacking energy: -130.676 Base-Backbone interact. energy: 1.387 local terms energy: -125.883054 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -36.621 Dist. restrs. and SS energy: 3.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -598.446170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.446170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.555586 (E_RNA) where: Base-Base interactions energy: -439.714 where: short stacking energy: -167.547 Base-Backbone interact. energy: -0.009 local terms energy: -158.833362 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -595.251916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.251916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.555188 (E_RNA) where: Base-Base interactions energy: -430.284 where: short stacking energy: -168.061 Base-Backbone interact. energy: -0.041 local terms energy: -165.229670 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -51.353 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: 2 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -591.957861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.957861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.282424 (E_RNA) where: Base-Base interactions energy: -436.163 where: short stacking energy: -166.963 Base-Backbone interact. energy: -0.002 local terms energy: -156.117735 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -48.956 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: 8 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -586.605728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.605728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.810926 (E_RNA) where: Base-Base interactions energy: -431.630 where: short stacking energy: -163.271 Base-Backbone interact. energy: -0.238 local terms energy: -154.942919 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -49.211 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -578.648498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.648498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.909641 (E_RNA) where: Base-Base interactions energy: -424.641 where: short stacking energy: -154.118 Base-Backbone interact. energy: -0.000 local terms energy: -154.268409 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -31.697 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -49.296 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: 6, replica: 6 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -580.319961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.319961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.734035 (E_RNA) where: Base-Base interactions energy: -429.576 where: short stacking energy: -167.616 Base-Backbone interact. energy: 0.617 local terms energy: -151.775112 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -49.826 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: 7, replica: 3 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -555.609139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.609139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.733936 (E_RNA) where: Base-Base interactions energy: -411.825 where: short stacking energy: -160.277 Base-Backbone interact. energy: -0.001 local terms energy: -143.907902 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -49.145 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: 8, replica: 7 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -556.150874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.150874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.799144 (E_RNA) where: Base-Base interactions energy: -413.744 where: short stacking energy: -164.888 Base-Backbone interact. energy: -0.003 local terms energy: -143.052063 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -48.416 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: 9, replica: 1 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -492.528565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.528565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.661044 (E_RNA) where: Base-Base interactions energy: -380.073 where: short stacking energy: -143.209 Base-Backbone interact. energy: -0.294 local terms energy: -116.294168 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -19.565 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -34.713 Dist. restrs. and SS energy: 4.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -477.619702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.619702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.300989 (E_RNA) where: Base-Base interactions energy: -357.960 where: short stacking energy: -127.778 Base-Backbone interact. energy: -1.598 local terms energy: -122.743033 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -35.744 Dist. restrs. and SS energy: 4.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -599.712434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.712434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.884645 (E_RNA) where: Base-Base interactions energy: -441.380 where: short stacking energy: -171.663 Base-Backbone interact. energy: -0.001 local terms energy: -158.503144 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -50.538 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: 2 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -598.710942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.710942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.944250 (E_RNA) where: Base-Base interactions energy: -440.580 where: short stacking energy: -167.318 Base-Backbone interact. energy: -0.001 local terms energy: -158.363929 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -49.126 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: 5 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -600.037162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.037162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.267432 (E_RNA) where: Base-Base interactions energy: -435.653 where: short stacking energy: -167.321 Base-Backbone interact. energy: -0.006 local terms energy: -164.608642 where: bonds (distance) C4'-P energy: -29.751 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -52.718 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: 4, replica: 9 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -583.060208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.060208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.319243 (E_RNA) where: Base-Base interactions energy: -433.834 where: short stacking energy: -165.825 Base-Backbone interact. energy: -0.001 local terms energy: -149.484169 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -46.679 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -565.087197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.087197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.711985 (E_RNA) where: Base-Base interactions energy: -422.956 where: short stacking energy: -162.808 Base-Backbone interact. energy: -0.004 local terms energy: -142.751694 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -43.969 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -572.518533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.518533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.922059 (E_RNA) where: Base-Base interactions energy: -426.442 where: short stacking energy: -162.673 Base-Backbone interact. energy: -0.005 local terms energy: -146.475699 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -48.976 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -556.408829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.408829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.479495 (E_RNA) where: Base-Base interactions energy: -409.147 where: short stacking energy: -156.344 Base-Backbone interact. energy: -0.004 local terms energy: -147.328473 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -568.375698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.375698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.633429 (E_RNA) where: Base-Base interactions energy: -421.905 where: short stacking energy: -162.624 Base-Backbone interact. energy: -0.005 local terms energy: -146.723761 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -49.004 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: 9, replica: 1 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -488.410527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.410527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.914403 (E_RNA) where: Base-Base interactions energy: -361.415 where: short stacking energy: -137.935 Base-Backbone interact. energy: -0.479 local terms energy: -131.020727 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -37.270 Dist. restrs. and SS energy: 4.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -484.919728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.919728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.618177 (E_RNA) where: Base-Base interactions energy: -358.800 where: short stacking energy: -131.040 Base-Backbone interact. energy: -0.628 local terms energy: -127.190536 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -38.747 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: 1, replica: 2 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -602.879828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.879828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.238007 (E_RNA) where: Base-Base interactions energy: -435.921 where: short stacking energy: -167.490 Base-Backbone interact. energy: -0.001 local terms energy: -167.316121 where: bonds (distance) C4'-P energy: -31.351 bonds (distance) P-C4' energy: -32.742 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -50.141 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: 4 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -595.123004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.123004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.320228 (E_RNA) where: Base-Base interactions energy: -437.417 where: short stacking energy: -165.892 Base-Backbone interact. energy: -0.001 local terms energy: -157.902191 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -48.545 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: 9 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -590.807816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.807816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.062349 (E_RNA) where: Base-Base interactions energy: -434.631 where: short stacking energy: -169.499 Base-Backbone interact. energy: 0.359 local terms energy: -156.791238 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -587.146292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.146292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.329607 (E_RNA) where: Base-Base interactions energy: -419.670 where: short stacking energy: -158.058 Base-Backbone interact. energy: -0.511 local terms energy: -167.148541 where: bonds (distance) C4'-P energy: -31.369 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -578.276092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.276092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.704057 (E_RNA) where: Base-Base interactions energy: -430.878 where: short stacking energy: -165.169 Base-Backbone interact. energy: -0.157 local terms energy: -147.829368 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -35.880 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -566.567384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.567384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.744690 (E_RNA) where: Base-Base interactions energy: -409.708 where: short stacking energy: -155.766 Base-Backbone interact. energy: -0.041 local terms energy: -156.995262 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -47.546 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: 7, replica: 7 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -565.717442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.717442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.176243 (E_RNA) where: Base-Base interactions energy: -418.048 where: short stacking energy: -159.230 Base-Backbone interact. energy: -0.002 local terms energy: -148.125279 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -47.536 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: 8, replica: 6 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -567.177918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.177918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.586239 (E_RNA) where: Base-Base interactions energy: -424.348 where: short stacking energy: -161.286 Base-Backbone interact. energy: -0.000 local terms energy: -143.238088 where: bonds (distance) C4'-P energy: -14.469 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -49.756 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: 9, replica: 1 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -485.627750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.627750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.460003 (E_RNA) where: Base-Base interactions energy: -364.658 where: short stacking energy: -126.561 Base-Backbone interact. energy: -1.463 local terms energy: -123.339479 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -41.371 Dist. restrs. and SS energy: 3.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -485.307325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.307325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.812578 (E_RNA) where: Base-Base interactions energy: -350.463 where: short stacking energy: -131.103 Base-Backbone interact. energy: 0.749 local terms energy: -137.098417 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -40.012 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: 231 Temperature: 0.900000 Total energy: -606.012080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.012080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.092452 (E_RNA) where: Base-Base interactions energy: -438.710 where: short stacking energy: -167.185 Base-Backbone interact. energy: -0.043 local terms energy: -167.339735 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -50.906 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -601.457355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.457355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.826838 (E_RNA) where: Base-Base interactions energy: -434.442 where: short stacking energy: -171.869 Base-Backbone interact. energy: -0.005 local terms energy: -167.379843 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -34.945 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -50.460 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: 231 Temperature: 1.000000 Total energy: -593.876211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.876211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.267845 (E_RNA) where: Base-Base interactions energy: -431.313 where: short stacking energy: -171.671 Base-Backbone interact. energy: -0.122 local terms energy: -162.832484 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -49.851 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: 4, replica: 5 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -586.569736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.569736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.815872 (E_RNA) where: Base-Base interactions energy: -433.132 where: short stacking energy: -166.191 Base-Backbone interact. energy: -0.002 local terms energy: -153.681435 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -573.953058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.953058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.688981 (E_RNA) where: Base-Base interactions energy: -422.305 where: short stacking energy: -163.896 Base-Backbone interact. energy: -0.001 local terms energy: -152.382869 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -50.312 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: 6, replica: 8 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -576.065383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.065383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.453127 (E_RNA) where: Base-Base interactions energy: -422.252 where: short stacking energy: -159.949 Base-Backbone interact. energy: -0.001 local terms energy: -154.199548 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -46.491 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -549.942871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.942871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.394304 (E_RNA) where: Base-Base interactions energy: -406.180 where: short stacking energy: -157.509 Base-Backbone interact. energy: -0.019 local terms energy: -144.195728 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -47.111 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -551.710738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.710738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.390131 (E_RNA) where: Base-Base interactions energy: -415.638 where: short stacking energy: -161.088 Base-Backbone interact. energy: -0.015 local terms energy: -136.737344 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -25.275 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -41.470 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: 9, replica: 1 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -490.386129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.386129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.870470 (E_RNA) where: Base-Base interactions energy: -371.002 where: short stacking energy: -130.562 Base-Backbone interact. energy: -1.089 local terms energy: -120.778741 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -17.402 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -37.235 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: 10, replica: 10 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -485.165815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.165815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.603473 (E_RNA) where: Base-Base interactions energy: -353.058 where: short stacking energy: -127.272 Base-Backbone interact. energy: 0.831 local terms energy: -141.502779 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -35.121 Dist. restrs. and SS energy: 6.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.127 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -605.177524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.177524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.326796 (E_RNA) where: Base-Base interactions energy: -441.844 where: short stacking energy: -170.403 Base-Backbone interact. energy: -0.000 local terms energy: -163.482200 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -27.745 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -595.911920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.911920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.948934 (E_RNA) where: Base-Base interactions energy: -438.495 where: short stacking energy: -171.433 Base-Backbone interact. energy: -0.000 local terms energy: -157.453283 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -31.752 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -51.078 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: 9 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -593.342506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.342506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.282019 (E_RNA) where: Base-Base interactions energy: -434.949 where: short stacking energy: -174.474 Base-Backbone interact. energy: -0.578 local terms energy: -158.754689 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -597.710047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.710047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.931150 (E_RNA) where: Base-Base interactions energy: -438.789 where: short stacking energy: -172.981 Base-Backbone interact. energy: -0.003 local terms energy: -159.139293 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -50.978 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: 5, replica: 3 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -584.359371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.359371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.483740 (E_RNA) where: Base-Base interactions energy: -421.216 where: short stacking energy: -164.997 Base-Backbone interact. energy: -0.002 local terms energy: -163.266428 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -51.601 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: 8 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -560.980166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.980166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.476379 (E_RNA) where: Base-Base interactions energy: -410.909 where: short stacking energy: -158.558 Base-Backbone interact. energy: -0.279 local terms energy: -150.289099 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -47.083 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: 7, replica: 6 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -564.284716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.284716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.809140 (E_RNA) where: Base-Base interactions energy: -419.022 where: short stacking energy: -165.810 Base-Backbone interact. energy: -0.004 local terms energy: -147.161507 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -48.233 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.378 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -561.170015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.170015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.504184 (E_RNA) where: Base-Base interactions energy: -406.989 where: short stacking energy: -157.187 Base-Backbone interact. energy: -0.009 local terms energy: -154.506548 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -51.561 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: 9, replica: 10 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -477.497726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.497726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.500908 (E_RNA) where: Base-Base interactions energy: -353.809 where: short stacking energy: -128.968 Base-Backbone interact. energy: 1.365 local terms energy: -127.056646 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -12.396 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -37.526 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: 10, replica: 1 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -469.855418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.855418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.052060 (E_RNA) where: Base-Base interactions energy: -344.779 where: short stacking energy: -133.579 Base-Backbone interact. energy: 0.960 local terms energy: -133.232615 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -39.067 Dist. restrs. and SS energy: 7.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -611.153226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.153226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.316452 (E_RNA) where: Base-Base interactions energy: -441.058 where: short stacking energy: -170.949 Base-Backbone interact. energy: -0.000 local terms energy: -170.386565 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -51.295 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -599.035682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.035682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.151462 (E_RNA) where: Base-Base interactions energy: -433.254 where: short stacking energy: -168.166 Base-Backbone interact. energy: -0.239 local terms energy: -165.658828 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -27.724 tors. eta vs tors. theta energy: -51.020 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -591.629778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.629778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.883154 (E_RNA) where: Base-Base interactions energy: -431.876 where: short stacking energy: -167.485 Base-Backbone interact. energy: -0.005 local terms energy: -160.002523 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -49.678 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: 3 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -581.302836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.302836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.736176 (E_RNA) where: Base-Base interactions energy: -433.690 where: short stacking energy: -162.802 Base-Backbone interact. energy: -0.007 local terms energy: -148.038923 where: bonds (distance) C4'-P energy: -16.054 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -51.109 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: 5, replica: 5 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -575.765042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.765042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.129337 (E_RNA) where: Base-Base interactions energy: -433.609 where: short stacking energy: -169.735 Base-Backbone interact. energy: -0.004 local terms energy: -142.516085 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -24.118 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -48.275 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: 6 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -574.615360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.615360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.027347 (E_RNA) where: Base-Base interactions energy: -429.704 where: short stacking energy: -163.306 Base-Backbone interact. energy: -0.012 local terms energy: -145.311264 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -46.947 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: 7, replica: 8 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -567.250247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.250247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.430774 (E_RNA) where: Base-Base interactions energy: -416.188 where: short stacking energy: -158.669 Base-Backbone interact. energy: 0.038 local terms energy: -151.281303 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -47.982 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: 8, replica: 7 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -559.507021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.507021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.654944 (E_RNA) where: Base-Base interactions energy: -413.519 where: short stacking energy: -160.415 Base-Backbone interact. energy: -0.009 local terms energy: -146.127025 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -47.291 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: 9, replica: 10 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -486.800535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.800535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.938229 (E_RNA) where: Base-Base interactions energy: -359.798 where: short stacking energy: -126.612 Base-Backbone interact. energy: -0.383 local terms energy: -127.757222 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -39.690 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -488.990492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.990492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.624670 (E_RNA) where: Base-Base interactions energy: -358.687 where: short stacking energy: -132.956 Base-Backbone interact. energy: 3.301 local terms energy: -134.238809 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -34.963 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: 1, replica: 4 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -602.245710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.245710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.430270 (E_RNA) where: Base-Base interactions energy: -441.132 where: short stacking energy: -171.897 Base-Backbone interact. energy: -0.046 local terms energy: -161.252606 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -49.552 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: 9 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -600.506403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.506403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.761592 (E_RNA) where: Base-Base interactions energy: -436.116 where: short stacking energy: -168.620 Base-Backbone interact. energy: -0.003 local terms energy: -164.642806 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -31.343 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -48.765 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: 2 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -593.359787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.359787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.549104 (E_RNA) where: Base-Base interactions energy: -433.184 where: short stacking energy: -167.467 Base-Backbone interact. energy: -0.036 local terms energy: -160.328988 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -49.230 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: 3 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -587.677815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.677815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.857442 (E_RNA) where: Base-Base interactions energy: -438.836 where: short stacking energy: -169.836 Base-Backbone interact. energy: -0.001 local terms energy: -149.020356 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -49.565 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: 5, replica: 5 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -586.206083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.206083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.490491 (E_RNA) where: Base-Base interactions energy: -424.043 where: short stacking energy: -163.727 Base-Backbone interact. energy: -0.001 local terms energy: -162.447077 where: bonds (distance) C4'-P energy: -30.906 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -51.292 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: 6, replica: 6 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -567.118813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.118813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.822831 (E_RNA) where: Base-Base interactions energy: -415.203 where: short stacking energy: -160.349 Base-Backbone interact. energy: 1.159 local terms energy: -153.778347 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -46.793 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -556.656704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.656704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.120190 (E_RNA) where: Base-Base interactions energy: -415.598 where: short stacking energy: -156.861 Base-Backbone interact. energy: -0.002 local terms energy: -141.520030 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -47.688 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: 8, replica: 8 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -552.240229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.240229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.622563 (E_RNA) where: Base-Base interactions energy: -411.216 where: short stacking energy: -160.012 Base-Backbone interact. energy: -0.711 local terms energy: -140.695346 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -49.094 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: 9, replica: 1 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -490.757006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.757006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.439540 (E_RNA) where: Base-Base interactions energy: -357.876 where: short stacking energy: -130.808 Base-Backbone interact. energy: 3.076 local terms energy: -138.639463 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -39.798 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: 10, replica: 10 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -488.574260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.574260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.097331 (E_RNA) where: Base-Base interactions energy: -358.750 where: short stacking energy: -131.444 Base-Backbone interact. energy: -0.103 local terms energy: -133.244367 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -34.926 Dist. restrs. and SS energy: 3.523 (S_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: 235 Temperature: 0.900000 Total energy: -600.598293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.598293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.746124 (E_RNA) where: Base-Base interactions energy: -439.714 where: short stacking energy: -172.956 Base-Backbone interact. energy: -0.001 local terms energy: -161.031311 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -48.681 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: 2, replica: 9 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -596.975957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.975957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.084709 (E_RNA) where: Base-Base interactions energy: -431.113 where: short stacking energy: -166.863 Base-Backbone interact. energy: -0.001 local terms energy: -165.970966 where: bonds (distance) C4'-P energy: -30.980 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -582.953579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.953579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.153743 (E_RNA) where: Base-Base interactions energy: -436.651 where: short stacking energy: -168.491 Base-Backbone interact. energy: -0.015 local terms energy: -146.487689 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -48.000 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: 5 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -587.799525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.799525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.304552 (E_RNA) where: Base-Base interactions energy: -425.507 where: short stacking energy: -160.131 Base-Backbone interact. energy: -0.001 local terms energy: -162.796107 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -34.191 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -51.137 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: 235 Temperature: 1.100000 Total energy: -587.102758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.102758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.412526 (E_RNA) where: Base-Base interactions energy: -426.092 where: short stacking energy: -162.224 Base-Backbone interact. energy: -0.000 local terms energy: -161.606161 where: bonds (distance) C4'-P energy: -28.435 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -581.432735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.432735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.755732 (E_RNA) where: Base-Base interactions energy: -425.294 where: short stacking energy: -160.086 Base-Backbone interact. energy: -0.001 local terms energy: -156.460991 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -51.749 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: 7, replica: 6 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -563.689891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.689891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.235761 (E_RNA) where: Base-Base interactions energy: -419.047 where: short stacking energy: -162.531 Base-Backbone interact. energy: -0.182 local terms energy: -145.006653 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -51.186 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: 8 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -547.049027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.049027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.545521 (E_RNA) where: Base-Base interactions energy: -400.245 where: short stacking energy: -146.785 Base-Backbone interact. energy: 2.024 local terms energy: -149.325149 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -46.057 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: 1 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -488.337181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.337181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.554529 (E_RNA) where: Base-Base interactions energy: -363.903 where: short stacking energy: -133.518 Base-Backbone interact. energy: -0.907 local terms energy: -128.744511 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -38.681 Dist. restrs. and SS energy: 5.217 (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: 10 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -491.824712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.824712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.412865 (E_RNA) where: Base-Base interactions energy: -359.492 where: short stacking energy: -129.128 Base-Backbone interact. energy: -0.712 local terms energy: -136.467811 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -37.541 Dist. restrs. and SS energy: 2.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.259 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -604.235106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.235106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.561406 (E_RNA) where: Base-Base interactions energy: -440.177 where: short stacking energy: -169.848 Base-Backbone interact. energy: -0.003 local terms energy: -164.381629 where: bonds (distance) C4'-P energy: -30.895 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -49.814 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: 4 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -602.754000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.754000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.914444 (E_RNA) where: Base-Base interactions energy: -441.460 where: short stacking energy: -166.700 Base-Backbone interact. energy: -0.157 local terms energy: -161.297318 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -597.659823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.659823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.038887 (E_RNA) where: Base-Base interactions energy: -431.795 where: short stacking energy: -168.266 Base-Backbone interact. energy: -0.001 local terms energy: -166.242097 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -51.116 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: 2 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -575.301738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.301738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.873904 (E_RNA) where: Base-Base interactions energy: -422.057 where: short stacking energy: -158.692 Base-Backbone interact. energy: -0.007 local terms energy: -153.809904 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -48.245 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: 5, replica: 7 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -587.099110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.099110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.460617 (E_RNA) where: Base-Base interactions energy: -422.434 where: short stacking energy: -157.661 Base-Backbone interact. energy: -0.584 local terms energy: -164.442233 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -49.927 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: 3 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -569.401306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.401306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.637104 (E_RNA) where: Base-Base interactions energy: -428.889 where: short stacking energy: -165.742 Base-Backbone interact. energy: -0.002 local terms energy: -140.746373 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -48.590 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: 7, replica: 6 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -566.573289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.573289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.133661 (E_RNA) where: Base-Base interactions energy: -410.710 where: short stacking energy: -158.205 Base-Backbone interact. energy: -0.051 local terms energy: -156.372219 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -50.375 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: 8 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -543.946517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.946517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.365763 (E_RNA) where: Base-Base interactions energy: -411.950 where: short stacking energy: -157.310 Base-Backbone interact. energy: -0.044 local terms energy: -132.371905 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -45.229 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: 9, replica: 1 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -506.139725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.139725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.353741 (E_RNA) where: Base-Base interactions energy: -375.329 where: short stacking energy: -139.637 Base-Backbone interact. energy: 2.374 local terms energy: -137.399142 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -40.620 Dist. restrs. and SS energy: 4.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -486.270776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.270776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.655455 (E_RNA) where: Base-Base interactions energy: -373.383 where: short stacking energy: -136.183 Base-Backbone interact. energy: -0.747 local terms energy: -116.525797 where: bonds (distance) C4'-P energy: -16.019 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -36.500 Dist. restrs. and SS energy: 4.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -609.689197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.689197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.032734 (E_RNA) where: Base-Base interactions energy: -433.490 where: short stacking energy: -166.737 Base-Backbone interact. energy: -0.003 local terms energy: -176.540436 where: bonds (distance) C4'-P energy: -31.495 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -35.027 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -51.585 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: 5 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -606.755791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.755791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.213676 (E_RNA) where: Base-Base interactions energy: -442.001 where: short stacking energy: -173.953 Base-Backbone interact. energy: -0.029 local terms energy: -165.184589 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -50.930 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -587.174772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.174772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.300580 (E_RNA) where: Base-Base interactions energy: -422.785 where: short stacking energy: -164.145 Base-Backbone interact. energy: -0.002 local terms energy: -164.512785 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -49.393 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -586.640617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.640617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.764446 (E_RNA) where: Base-Base interactions energy: -440.539 where: short stacking energy: -168.884 Base-Backbone interact. energy: -0.001 local terms energy: -146.224424 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -50.204 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: 5, replica: 2 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -577.563486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.563486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.983335 (E_RNA) where: Base-Base interactions energy: -419.688 where: short stacking energy: -161.198 Base-Backbone interact. energy: -0.242 local terms energy: -158.053587 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -49.201 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: 6, replica: 6 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -561.523830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.523830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.614105 (E_RNA) where: Base-Base interactions energy: -409.652 where: short stacking energy: -156.768 Base-Backbone interact. energy: 0.724 local terms energy: -153.686790 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -46.459 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: 7, replica: 3 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -559.142502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.142502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.472820 (E_RNA) where: Base-Base interactions energy: -423.755 where: short stacking energy: -163.431 Base-Backbone interact. energy: -0.002 local terms energy: -135.715964 where: bonds (distance) C4'-P energy: -15.408 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -47.776 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -536.808431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.808431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.219819 (E_RNA) where: Base-Base interactions energy: -409.863 where: short stacking energy: -157.137 Base-Backbone interact. energy: -0.007 local terms energy: -127.350145 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -21.719 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -47.062 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: 9, replica: 1 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -508.839427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.839427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.673904 (E_RNA) where: Base-Base interactions energy: -377.390 where: short stacking energy: -139.478 Base-Backbone interact. energy: 0.031 local terms energy: -133.314359 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -40.323 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: 10 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -480.634208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.634208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.293264 (E_RNA) where: Base-Base interactions energy: -355.550 where: short stacking energy: -135.388 Base-Backbone interact. energy: -0.378 local terms energy: -129.365243 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -41.338 Dist. restrs. and SS energy: 4.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -601.009551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.009551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.275329 (E_RNA) where: Base-Base interactions energy: -439.389 where: short stacking energy: -168.443 Base-Backbone interact. energy: -0.003 local terms energy: -161.883103 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -50.151 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -606.336710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.336710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.623731 (E_RNA) where: Base-Base interactions energy: -439.694 where: short stacking energy: -171.739 Base-Backbone interact. energy: -0.000 local terms energy: -166.929236 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -586.946265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.946265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.348502 (E_RNA) where: Base-Base interactions energy: -421.822 where: short stacking energy: -167.260 Base-Backbone interact. energy: -0.195 local terms energy: -165.331763 where: bonds (distance) C4'-P energy: -28.907 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -37.850 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -49.050 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: 7 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -581.419813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.419813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.753606 (E_RNA) where: Base-Base interactions energy: -428.778 where: short stacking energy: -172.183 Base-Backbone interact. energy: -0.002 local terms energy: -152.973150 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -580.697954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.697954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.769018 (E_RNA) where: Base-Base interactions energy: -430.040 where: short stacking energy: -161.504 Base-Backbone interact. energy: 0.331 local terms energy: -151.059586 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -574.850699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.850699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.065566 (E_RNA) where: Base-Base interactions energy: -425.028 where: short stacking energy: -157.814 Base-Backbone interact. energy: -0.132 local terms energy: -149.905493 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -47.292 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: 7, replica: 3 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -579.664554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.664554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.951994 (E_RNA) where: Base-Base interactions energy: -422.058 where: short stacking energy: -162.826 Base-Backbone interact. energy: -0.216 local terms energy: -157.677462 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -51.364 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: 8 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -538.364596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.364596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.238196 (E_RNA) where: Base-Base interactions energy: -406.729 where: short stacking energy: -157.874 Base-Backbone interact. energy: -0.036 local terms energy: -132.473670 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -47.637 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -503.482555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.482555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.744279 (E_RNA) where: Base-Base interactions energy: -372.316 where: short stacking energy: -138.715 Base-Backbone interact. energy: -0.566 local terms energy: -133.861924 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -38.688 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: 238 Temperature: 1.350000 Total energy: -486.230929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.230929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.278812 (E_RNA) where: Base-Base interactions energy: -368.495 where: short stacking energy: -140.475 Base-Backbone interact. energy: -0.139 local terms energy: -121.644391 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -21.590 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -37.506 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: 1, replica: 9 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -607.633506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.633506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.792512 (E_RNA) where: Base-Base interactions energy: -443.385 where: short stacking energy: -173.399 Base-Backbone interact. energy: -0.151 local terms energy: -164.256479 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -26.892 tors. eta vs tors. theta energy: -50.033 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: 2, replica: 5 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -599.249100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.249100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.588123 (E_RNA) where: Base-Base interactions energy: -437.655 where: short stacking energy: -170.086 Base-Backbone interact. energy: -0.043 local terms energy: -161.890384 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -51.393 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: 4 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -590.599889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.599889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.787991 (E_RNA) where: Base-Base interactions energy: -424.605 where: short stacking energy: -162.021 Base-Backbone interact. energy: 0.154 local terms energy: -166.336960 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -35.344 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -50.110 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: 4, replica: 2 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -585.932344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.932344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.092288 (E_RNA) where: Base-Base interactions energy: -432.833 where: short stacking energy: -164.774 Base-Backbone interact. energy: -0.240 local terms energy: -153.019270 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -48.588 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: 5, replica: 7 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -580.586662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.586662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.836293 (E_RNA) where: Base-Base interactions energy: -427.279 where: short stacking energy: -159.855 Base-Backbone interact. energy: -0.068 local terms energy: -153.488592 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -49.660 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: 6, replica: 3 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -576.847815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.847815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.752644 (E_RNA) where: Base-Base interactions energy: -423.947 where: short stacking energy: -161.860 Base-Backbone interact. energy: -0.000 local terms energy: -155.575883 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -27.394 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.771 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -567.688275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.688275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.907457 (E_RNA) where: Base-Base interactions energy: -424.979 where: short stacking energy: -164.838 Base-Backbone interact. energy: -0.005 local terms energy: -142.923952 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -49.981 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: 8, replica: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -536.281624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.281624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.425164 (E_RNA) where: Base-Base interactions energy: -392.253 where: short stacking energy: -140.852 Base-Backbone interact. energy: -0.013 local terms energy: -144.159712 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -44.518 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: 9, replica: 10 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -500.505412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.505412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.772551 (E_RNA) where: Base-Base interactions energy: -390.775 where: short stacking energy: -144.638 Base-Backbone interact. energy: -0.707 local terms energy: -112.290525 where: bonds (distance) C4'-P energy: -14.196 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -34.549 Dist. restrs. and SS energy: 3.267 (S_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: -489.328475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.328475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.522234 (E_RNA) where: Base-Base interactions energy: -349.407 where: short stacking energy: -126.322 Base-Backbone interact. energy: -0.791 local terms energy: -141.323477 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -39.854 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: 1, replica: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -611.976236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.976236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.030455 (E_RNA) where: Base-Base interactions energy: -446.922 where: short stacking energy: -173.997 Base-Backbone interact. energy: -0.165 local terms energy: -164.942862 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -32.343 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -50.786 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -593.811396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.811396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.935543 (E_RNA) where: Base-Base interactions energy: -430.555 where: short stacking energy: -168.489 Base-Backbone interact. energy: -0.003 local terms energy: -163.377301 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -49.391 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -590.394846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.394846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.707239 (E_RNA) where: Base-Base interactions energy: -427.544 where: short stacking energy: -168.624 Base-Backbone interact. energy: -0.002 local terms energy: -163.160923 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -32.338 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -592.241772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.241772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.290451 (E_RNA) where: Base-Base interactions energy: -442.576 where: short stacking energy: -172.388 Base-Backbone interact. energy: -0.003 local terms energy: -149.901641 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -47.530 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -578.699030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.699030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.951336 (E_RNA) where: Base-Base interactions energy: -424.146 where: short stacking energy: -164.158 Base-Backbone interact. energy: -0.240 local terms energy: -154.565540 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -49.390 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: 7 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -575.910182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.910182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.966658 (E_RNA) where: Base-Base interactions energy: -432.246 where: short stacking energy: -165.638 Base-Backbone interact. energy: -0.002 local terms energy: -143.718356 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -17.652 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -49.171 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: 7, replica: 8 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -527.219745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.219745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.614067 (E_RNA) where: Base-Base interactions energy: -393.450 where: short stacking energy: -146.352 Base-Backbone interact. energy: -0.027 local terms energy: -134.136766 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -41.651 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: 8, replica: 6 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -554.076774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.076774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.363546 (E_RNA) where: Base-Base interactions energy: -406.173 where: short stacking energy: -154.421 Base-Backbone interact. energy: -0.010 local terms energy: -148.181353 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -48.689 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: 9, replica: 10 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -505.064472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.064472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.076412 (E_RNA) where: Base-Base interactions energy: -378.912 where: short stacking energy: -141.607 Base-Backbone interact. energy: -0.344 local terms energy: -127.842545 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -38.635 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -473.813332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.813332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.546528 (E_RNA) where: Base-Base interactions energy: -355.602 where: short stacking energy: -133.237 Base-Backbone interact. energy: -0.241 local terms energy: -120.703700 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -34.632 Dist. restrs. and SS energy: 2.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -605.156288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.156288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.348955 (E_RNA) where: Base-Base interactions energy: -442.314 where: short stacking energy: -170.487 Base-Backbone interact. energy: -0.002 local terms energy: -163.032887 where: bonds (distance) C4'-P energy: -30.100 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -51.160 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -594.311231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.311231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.666214 (E_RNA) where: Base-Base interactions energy: -430.324 where: short stacking energy: -165.016 Base-Backbone interact. energy: -0.003 local terms energy: -164.339531 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -31.519 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -51.684 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: 241 Temperature: 1.000000 Total energy: -594.076507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.076507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.115249 (E_RNA) where: Base-Base interactions energy: -433.770 where: short stacking energy: -170.930 Base-Backbone interact. energy: -0.284 local terms energy: -160.061313 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -33.686 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -49.813 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: 4 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -586.897051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.897051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.023545 (E_RNA) where: Base-Base interactions energy: -437.122 where: short stacking energy: -164.473 Base-Backbone interact. energy: -0.001 local terms energy: -150.080487 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -47.348 Dist. restrs. and SS energy: 0.126 (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: 3 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -584.225049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.225049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.281967 (E_RNA) where: Base-Base interactions energy: -424.721 where: short stacking energy: -165.164 Base-Backbone interact. energy: 0.129 local terms energy: -160.017464 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -49.750 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -564.942526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.942526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.394805 (E_RNA) where: Base-Base interactions energy: -416.615 where: short stacking energy: -160.846 Base-Backbone interact. energy: -0.004 local terms energy: -148.775841 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -48.878 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: 7, replica: 8 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -513.560633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.560633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.467197 (E_RNA) where: Base-Base interactions energy: -389.673 where: short stacking energy: -144.621 Base-Backbone interact. energy: -0.050 local terms energy: -124.744533 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -17.351 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -13.818 tors. eta vs tors. theta energy: -40.281 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -562.116489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.116489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.398840 (E_RNA) where: Base-Base interactions energy: -419.938 where: short stacking energy: -160.106 Base-Backbone interact. energy: -0.004 local terms energy: -142.457627 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -46.831 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: 9, replica: 10 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -493.567515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.567515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.265671 (E_RNA) where: Base-Base interactions energy: -366.746 where: short stacking energy: -139.882 Base-Backbone interact. energy: -0.728 local terms energy: -127.789242 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -36.655 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -489.531949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.531949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.222794 (E_RNA) where: Base-Base interactions energy: -373.288 where: short stacking energy: -142.050 Base-Backbone interact. energy: 2.542 local terms energy: -119.476380 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -16.496 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -39.029 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: 1, replica: 5 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -606.282275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.282275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.517053 (E_RNA) where: Base-Base interactions energy: -439.674 where: short stacking energy: -171.028 Base-Backbone interact. energy: -0.051 local terms energy: -166.791829 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -33.323 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -52.018 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: 2 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -594.192531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.192531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.370427 (E_RNA) where: Base-Base interactions energy: -431.078 where: short stacking energy: -163.860 Base-Backbone interact. energy: -0.019 local terms energy: -163.272802 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -51.789 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: 4 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -590.065211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.065211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.409714 (E_RNA) where: Base-Base interactions energy: -432.735 where: short stacking energy: -166.648 Base-Backbone interact. energy: -0.360 local terms energy: -158.354502 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.039 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -594.586862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.586862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.926605 (E_RNA) where: Base-Base interactions energy: -436.918 where: short stacking energy: -166.918 Base-Backbone interact. energy: -0.000 local terms energy: -158.008618 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -49.646 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: 7 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -572.889974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.889974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.779615 (E_RNA) where: Base-Base interactions energy: -416.572 where: short stacking energy: -159.408 Base-Backbone interact. energy: 1.977 local terms energy: -159.185301 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -34.712 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -49.463 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: 242 Temperature: 1.150000 Total energy: -565.552630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.552630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.592783 (E_RNA) where: Base-Base interactions energy: -419.002 where: short stacking energy: -153.516 Base-Backbone interact. energy: -0.005 local terms energy: -147.961885 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -45.258 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.376 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -567.223203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.223203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.449076 (E_RNA) where: Base-Base interactions energy: -416.224 where: short stacking energy: -165.526 Base-Backbone interact. energy: -0.008 local terms energy: -151.217387 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -49.263 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: 8, replica: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -508.215207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.215207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.446472 (E_RNA) where: Base-Base interactions energy: -376.904 where: short stacking energy: -141.220 Base-Backbone interact. energy: -0.065 local terms energy: -132.477067 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -39.650 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -496.820218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.820218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.180773 (E_RNA) where: Base-Base interactions energy: -372.798 where: short stacking energy: -138.590 Base-Backbone interact. energy: 1.759 local terms energy: -126.142456 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -21.638 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -37.536 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: 10, replica: 10 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -493.139904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.139904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.423160 (E_RNA) where: Base-Base interactions energy: -370.249 where: short stacking energy: -141.879 Base-Backbone interact. energy: -0.068 local terms energy: -124.105896 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -19.942 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -36.256 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: 5 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -602.339103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.339103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.430313 (E_RNA) where: Base-Base interactions energy: -438.482 where: short stacking energy: -163.095 Base-Backbone interact. energy: -0.002 local terms energy: -163.946413 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -50.989 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -599.912127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.912127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.034947 (E_RNA) where: Base-Base interactions energy: -431.452 where: short stacking energy: -164.431 Base-Backbone interact. energy: -0.000 local terms energy: -169.332417 where: bonds (distance) C4'-P energy: -30.260 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -586.578150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.578150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.795777 (E_RNA) where: Base-Base interactions energy: -432.067 where: short stacking energy: -166.920 Base-Backbone interact. energy: -0.160 local terms energy: -154.569045 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -51.482 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -599.884133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.884133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.229146 (E_RNA) where: Base-Base interactions energy: -439.774 where: short stacking energy: -170.446 Base-Backbone interact. energy: -0.198 local terms energy: -160.256942 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -579.147181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.147181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.570293 (E_RNA) where: Base-Base interactions energy: -419.152 where: short stacking energy: -157.085 Base-Backbone interact. energy: -0.122 local terms energy: -160.295727 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -32.003 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -47.412 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: 6, replica: 3 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -563.059495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.059495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.509974 (E_RNA) where: Base-Base interactions energy: -399.660 where: short stacking energy: -145.348 Base-Backbone interact. energy: -0.002 local terms energy: -163.909185 where: bonds (distance) C4'-P energy: -32.126 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -564.510619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.510619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.068685 (E_RNA) where: Base-Base interactions energy: -411.977 where: short stacking energy: -156.894 Base-Backbone interact. energy: -0.009 local terms energy: -153.082719 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -47.095 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: 243 Temperature: 1.250000 Total energy: -504.127095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.127095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.521192 (E_RNA) where: Base-Base interactions energy: -378.518 where: short stacking energy: -138.854 Base-Backbone interact. energy: -0.594 local terms energy: -126.409378 where: bonds (distance) C4'-P energy: -13.832 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -37.704 Dist. restrs. and SS energy: 1.394 (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: 8 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -487.090955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.090955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.115915 (E_RNA) where: Base-Base interactions energy: -346.489 where: short stacking energy: -139.642 Base-Backbone interact. energy: -0.002 local terms energy: -143.625210 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -45.313 Dist. restrs. and SS energy: 3.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -490.031351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.031351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.742873 (E_RNA) where: Base-Base interactions energy: -375.649 where: short stacking energy: -141.188 Base-Backbone interact. energy: -0.169 local terms energy: -118.925637 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -38.417 Dist. restrs. and SS energy: 4.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -599.395098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.395098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.468778 (E_RNA) where: Base-Base interactions energy: -439.992 where: short stacking energy: -168.961 Base-Backbone interact. energy: -0.239 local terms energy: -159.237499 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -51.513 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: 2, replica: 4 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -600.582587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.582587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.293360 (E_RNA) where: Base-Base interactions energy: -439.040 where: short stacking energy: -173.560 Base-Backbone interact. energy: -0.001 local terms energy: -162.252461 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -51.363 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: 3, replica: 9 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -589.896335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.896335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.262136 (E_RNA) where: Base-Base interactions energy: -428.806 where: short stacking energy: -162.621 Base-Backbone interact. energy: -0.002 local terms energy: -161.454353 where: bonds (distance) C4'-P energy: -27.702 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -49.243 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: 2 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -587.865911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.865911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.041727 (E_RNA) where: Base-Base interactions energy: -427.773 where: short stacking energy: -164.597 Base-Backbone interact. energy: -0.291 local terms energy: -159.977768 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -49.418 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: 7 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -578.286965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.286965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.468043 (E_RNA) where: Base-Base interactions energy: -420.060 where: short stacking energy: -164.425 Base-Backbone interact. energy: -0.306 local terms energy: -158.101285 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -50.312 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: 3 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -578.152776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.152776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.294133 (E_RNA) where: Base-Base interactions energy: -420.062 where: short stacking energy: -169.364 Base-Backbone interact. energy: -0.003 local terms energy: -159.301595 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.072 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -500.162625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.162625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.722574 (E_RNA) where: Base-Base interactions energy: -368.498 where: short stacking energy: -129.328 Base-Backbone interact. energy: 0.253 local terms energy: -132.477598 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -34.115 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: 6 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -546.267644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.267644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.860686 (E_RNA) where: Base-Base interactions energy: -406.838 where: short stacking energy: -151.601 Base-Backbone interact. energy: -0.216 local terms energy: -139.806818 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -47.678 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: 244 Temperature: 1.300000 Total energy: -504.451683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.451683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.701738 (E_RNA) where: Base-Base interactions energy: -379.778 where: short stacking energy: -139.770 Base-Backbone interact. energy: -0.022 local terms energy: -125.901202 where: bonds (distance) C4'-P energy: -15.326 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -23.609 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -39.922 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: 10, replica: 10 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -494.960526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.960526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.543494 (E_RNA) where: Base-Base interactions energy: -357.885 where: short stacking energy: -138.264 Base-Backbone interact. energy: -0.656 local terms energy: -138.002386 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -30.560 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -38.388 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -603.550857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.550857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.825330 (E_RNA) where: Base-Base interactions energy: -436.041 where: short stacking energy: -170.876 Base-Backbone interact. energy: -0.124 local terms energy: -167.661229 where: bonds (distance) C4'-P energy: -28.538 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -34.925 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -49.665 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: 9 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -593.416543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.416543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.607326 (E_RNA) where: Base-Base interactions energy: -428.411 where: short stacking energy: -162.538 Base-Backbone interact. energy: -0.002 local terms energy: -165.194580 where: bonds (distance) C4'-P energy: -33.425 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -50.291 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: 4 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -600.917151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.917151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.296414 (E_RNA) where: Base-Base interactions energy: -438.235 where: short stacking energy: -167.055 Base-Backbone interact. energy: -0.289 local terms energy: -165.635261 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -51.717 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.863 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -583.115026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.115026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.301181 (E_RNA) where: Base-Base interactions energy: -421.083 where: short stacking energy: -162.771 Base-Backbone interact. energy: -0.001 local terms energy: -162.217591 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -49.410 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: 2 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -566.058452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.058452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.463233 (E_RNA) where: Base-Base interactions energy: -424.392 where: short stacking energy: -160.928 Base-Backbone interact. energy: -0.104 local terms energy: -141.966980 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -45.082 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: 3 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -571.257323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.257323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.589844 (E_RNA) where: Base-Base interactions energy: -413.942 where: short stacking energy: -163.048 Base-Backbone interact. energy: -0.001 local terms energy: -157.646998 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -48.271 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: 1 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -493.906140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.906140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.585829 (E_RNA) where: Base-Base interactions energy: -360.979 where: short stacking energy: -136.926 Base-Backbone interact. energy: 2.419 local terms energy: -139.026514 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -34.443 Dist. restrs. and SS energy: 3.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -561.611771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.611771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.950953 (E_RNA) where: Base-Base interactions energy: -419.731 where: short stacking energy: -160.550 Base-Backbone interact. energy: -0.001 local terms energy: -142.218817 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -50.906 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: 9, replica: 8 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -523.383985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.383985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.250083 (E_RNA) where: Base-Base interactions energy: -389.715 where: short stacking energy: -144.138 Base-Backbone interact. energy: -0.033 local terms energy: -134.502646 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -41.986 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -483.406680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.406680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.440971 (E_RNA) where: Base-Base interactions energy: -363.510 where: short stacking energy: -130.124 Base-Backbone interact. energy: -0.989 local terms energy: -120.942472 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -31.737 Dist. restrs. and SS energy: 2.034 (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: 246 Temperature: 0.900000 Total energy: -604.207580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.207580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.777273 (E_RNA) where: Base-Base interactions energy: -438.428 where: short stacking energy: -169.587 Base-Backbone interact. energy: -0.001 local terms energy: -166.348694 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -48.435 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: 2, replica: 5 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -594.482676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.482676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.694284 (E_RNA) where: Base-Base interactions energy: -434.085 where: short stacking energy: -171.013 Base-Backbone interact. energy: -0.001 local terms energy: -160.608879 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -47.366 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: 3, replica: 7 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -584.917259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.917259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.399287 (E_RNA) where: Base-Base interactions energy: -430.585 where: short stacking energy: -164.299 Base-Backbone interact. energy: -0.001 local terms energy: -154.813133 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -49.514 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: 4 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -597.149403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.149403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.371002 (E_RNA) where: Base-Base interactions energy: -435.620 where: short stacking energy: -168.871 Base-Backbone interact. energy: -0.000 local terms energy: -162.223436 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -49.022 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -585.602729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.602729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.360608 (E_RNA) where: Base-Base interactions energy: -430.129 where: short stacking energy: -168.851 Base-Backbone interact. energy: -0.412 local terms energy: -155.818998 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -49.563 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: 2 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -573.962342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.962342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.200346 (E_RNA) where: Base-Base interactions energy: -422.750 where: short stacking energy: -160.808 Base-Backbone interact. energy: -0.239 local terms energy: -151.210735 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -51.008 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: 7, replica: 6 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -573.264872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.264872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.416612 (E_RNA) where: Base-Base interactions energy: -423.396 where: short stacking energy: -166.234 Base-Backbone interact. energy: -0.187 local terms energy: -149.833363 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -50.720 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: 8, replica: 1 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -486.293574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.293574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.639514 (E_RNA) where: Base-Base interactions energy: -362.131 where: short stacking energy: -139.342 Base-Backbone interact. energy: 1.738 local terms energy: -128.246790 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -38.438 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: 9, replica: 8 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -502.929138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.929138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.748561 (E_RNA) where: Base-Base interactions energy: -373.101 where: short stacking energy: -137.999 Base-Backbone interact. energy: -0.170 local terms energy: -130.477536 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -32.624 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -37.922 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: 10, replica: 10 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -488.945436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.945436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.038070 (E_RNA) where: Base-Base interactions energy: -378.376 where: short stacking energy: -129.001 Base-Backbone interact. energy: 2.432 local terms energy: -116.093711 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -41.664 Dist. restrs. and SS energy: 3.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -599.390184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.390184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.799699 (E_RNA) where: Base-Base interactions energy: -439.062 where: short stacking energy: -167.619 Base-Backbone interact. energy: -0.041 local terms energy: -160.696254 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -37.470 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -50.410 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: 5 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -607.248989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.248989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.584073 (E_RNA) where: Base-Base interactions energy: -443.160 where: short stacking energy: -172.077 Base-Backbone interact. energy: -0.001 local terms energy: -164.422850 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -48.967 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: 3, replica: 7 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -586.356733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.356733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.427056 (E_RNA) where: Base-Base interactions energy: -431.675 where: short stacking energy: -164.220 Base-Backbone interact. energy: -0.005 local terms energy: -154.746604 where: bonds (distance) C4'-P energy: -31.435 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -47.762 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: 4 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -600.746339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.746339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.115271 (E_RNA) where: Base-Base interactions energy: -436.509 where: short stacking energy: -171.822 Base-Backbone interact. energy: -0.001 local terms energy: -164.678640 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -31.917 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -47.800 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -578.758124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.758124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.135972 (E_RNA) where: Base-Base interactions energy: -421.836 where: short stacking energy: -164.491 Base-Backbone interact. energy: -0.008 local terms energy: -157.291668 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -50.978 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -575.794254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.794254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.426470 (E_RNA) where: Base-Base interactions energy: -413.744 where: short stacking energy: -161.294 Base-Backbone interact. energy: -0.002 local terms energy: -162.680189 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -49.465 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: 2 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -564.558369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.558369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.755609 (E_RNA) where: Base-Base interactions energy: -414.184 where: short stacking energy: -158.512 Base-Backbone interact. energy: -0.000 local terms energy: -150.570726 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -50.225 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: 8, replica: 1 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -487.201540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.201540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.147488 (E_RNA) where: Base-Base interactions energy: -368.143 where: short stacking energy: -132.669 Base-Backbone interact. energy: 0.221 local terms energy: -125.225942 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -20.089 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -36.471 Dist. restrs. and SS energy: 5.946 (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: 247 Temperature: 1.300000 Total energy: -473.853555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.853555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.285392 (E_RNA) where: Base-Base interactions energy: -352.734 where: short stacking energy: -125.782 Base-Backbone interact. energy: -0.621 local terms energy: -121.929762 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -23.862 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -38.986 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -473.282739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.282739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.326817 (E_RNA) where: Base-Base interactions energy: -365.185 where: short stacking energy: -133.982 Base-Backbone interact. energy: -1.182 local terms energy: -107.959859 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -20.537 flat angles P-C4'-P energy: -8.402 tors. eta vs tors. theta energy: -35.483 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -609.091187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.091187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.451173 (E_RNA) where: Base-Base interactions energy: -437.810 where: short stacking energy: -168.385 Base-Backbone interact. energy: -0.238 local terms energy: -171.402931 where: bonds (distance) C4'-P energy: -31.329 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -48.538 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: 248 Temperature: 0.950000 Total energy: -602.153259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.153259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.921201 (E_RNA) where: Base-Base interactions energy: -434.249 where: short stacking energy: -169.076 Base-Backbone interact. energy: -0.001 local terms energy: -168.670948 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -51.390 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: 3, replica: 7 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -585.419123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.419123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.673146 (E_RNA) where: Base-Base interactions energy: -428.163 where: short stacking energy: -156.890 Base-Backbone interact. energy: -0.213 local terms energy: -157.297057 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -50.192 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: 4, replica: 4 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -590.627617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.627617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.817191 (E_RNA) where: Base-Base interactions energy: -432.754 where: short stacking energy: -166.246 Base-Backbone interact. energy: -0.003 local terms energy: -158.298233 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -51.331 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -575.266048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.266048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.335097 (E_RNA) where: Base-Base interactions energy: -433.729 where: short stacking energy: -163.042 Base-Backbone interact. energy: -0.003 local terms energy: -141.660311 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -573.915175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.915175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.336612 (E_RNA) where: Base-Base interactions energy: -421.813 where: short stacking energy: -165.393 Base-Backbone interact. energy: -0.007 local terms energy: -152.517061 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -49.352 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: 7, replica: 2 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -568.647324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.647324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.119367 (E_RNA) where: Base-Base interactions energy: -427.574 where: short stacking energy: -165.747 Base-Backbone interact. energy: -0.002 local terms energy: -141.543295 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -47.355 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -513.218802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.218802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.620313 (E_RNA) where: Base-Base interactions energy: -381.361 where: short stacking energy: -139.821 Base-Backbone interact. energy: -0.605 local terms energy: -132.653885 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -37.845 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -500.550056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.550056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.980471 (E_RNA) where: Base-Base interactions energy: -378.626 where: short stacking energy: -134.537 Base-Backbone interact. energy: 0.664 local terms energy: -124.018452 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -36.807 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -473.836598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.836598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.563003 (E_RNA) where: Base-Base interactions energy: -368.742 where: short stacking energy: -135.493 Base-Backbone interact. energy: -0.028 local terms energy: -106.793032 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -6.375 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -37.652 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -604.077861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.077861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.255354 (E_RNA) where: Base-Base interactions energy: -445.231 where: short stacking energy: -173.595 Base-Backbone interact. energy: -0.001 local terms energy: -159.023397 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -595.942231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.942231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.178107 (E_RNA) where: Base-Base interactions energy: -435.891 where: short stacking energy: -169.107 Base-Backbone interact. energy: -0.000 local terms energy: -160.286343 where: bonds (distance) C4'-P energy: -31.182 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -50.627 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: 9 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -595.681894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.681894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.987522 (E_RNA) where: Base-Base interactions energy: -433.708 where: short stacking energy: -168.823 Base-Backbone interact. energy: -0.212 local terms energy: -162.067597 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -30.215 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -48.622 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: 4 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -587.130361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.130361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.506520 (E_RNA) where: Base-Base interactions energy: -434.197 where: short stacking energy: -172.878 Base-Backbone interact. energy: -0.002 local terms energy: -153.307688 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -47.416 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: 6 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -574.578351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.578351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.860753 (E_RNA) where: Base-Base interactions energy: -416.394 where: short stacking energy: -158.188 Base-Backbone interact. energy: -0.005 local terms energy: -158.461745 where: bonds (distance) C4'-P energy: -29.582 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -47.629 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: 6, replica: 2 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -571.079512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.079512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.521547 (E_RNA) where: Base-Base interactions energy: -424.918 where: short stacking energy: -168.843 Base-Backbone interact. energy: -0.001 local terms energy: -146.602640 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -49.663 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: 7, replica: 3 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -562.781356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.781356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.099025 (E_RNA) where: Base-Base interactions energy: -415.383 where: short stacking energy: -159.975 Base-Backbone interact. energy: -0.001 local terms energy: -147.714764 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -49.354 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: 8, replica: 10 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -505.519288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.519288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.248744 (E_RNA) where: Base-Base interactions energy: -377.744 where: short stacking energy: -141.287 Base-Backbone interact. energy: 2.885 local terms energy: -131.389210 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -37.668 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: 9, replica: 1 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -483.930043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.930043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.605513 (E_RNA) where: Base-Base interactions energy: -347.977 where: short stacking energy: -124.395 Base-Backbone interact. energy: -0.140 local terms energy: -137.488731 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -36.755 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -464.084162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.084162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.649190 (E_RNA) where: Base-Base interactions energy: -353.916 where: short stacking energy: -131.785 Base-Backbone interact. energy: 2.645 local terms energy: -114.378537 where: bonds (distance) C4'-P energy: -18.187 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -31.756 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -603.699630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.699630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.787350 (E_RNA) where: Base-Base interactions energy: -435.900 where: short stacking energy: -169.293 Base-Backbone interact. energy: -0.002 local terms energy: -167.885631 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -32.388 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -27.169 tors. eta vs tors. theta energy: -49.656 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: 5 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -594.233567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.233567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.513307 (E_RNA) where: Base-Base interactions energy: -437.449 where: short stacking energy: -169.896 Base-Backbone interact. energy: -0.044 local terms energy: -157.020205 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -49.587 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: 4 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -593.407509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.407509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.599162 (E_RNA) where: Base-Base interactions energy: -424.800 where: short stacking energy: -163.898 Base-Backbone interact. energy: -0.003 local terms energy: -169.265913 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -32.614 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -583.790668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.790668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.018080 (E_RNA) where: Base-Base interactions energy: -432.163 where: short stacking energy: -164.709 Base-Backbone interact. energy: -0.002 local terms energy: -151.852484 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -51.924 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -595.469076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.469076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.678101 (E_RNA) where: Base-Base interactions energy: -431.558 where: short stacking energy: -169.170 Base-Backbone interact. energy: -0.123 local terms energy: -163.997241 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -35.917 flat angles P-C4'-P energy: -28.067 tors. eta vs tors. theta energy: -50.147 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: 6, replica: 6 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -565.526573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.526573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.083090 (E_RNA) where: Base-Base interactions energy: -418.496 where: short stacking energy: -161.096 Base-Backbone interact. energy: -0.013 local terms energy: -147.574336 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -48.153 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: 7, replica: 3 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -559.530242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.530242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.325042 (E_RNA) where: Base-Base interactions energy: -405.089 where: short stacking energy: -158.687 Base-Backbone interact. energy: -0.277 local terms energy: -154.959802 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -509.852093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.852093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.559575 (E_RNA) where: Base-Base interactions energy: -391.168 where: short stacking energy: -145.404 Base-Backbone interact. energy: 2.000 local terms energy: -121.391912 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -22.049 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -39.032 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: 9, replica: 1 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -494.166706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.166706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.931142 (E_RNA) where: Base-Base interactions energy: -360.286 where: short stacking energy: -130.635 Base-Backbone interact. energy: -0.391 local terms energy: -134.254185 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -37.675 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: 10, replica: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -452.598078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.598078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.260331 (E_RNA) where: Base-Base interactions energy: -334.029 where: short stacking energy: -123.596 Base-Backbone interact. energy: 0.166 local terms energy: -120.396771 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -33.337 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: 1, replica: 7 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -611.803333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.803333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.236314 (E_RNA) where: Base-Base interactions energy: -440.107 where: short stacking energy: -171.246 Base-Backbone interact. energy: -0.413 local terms energy: -171.716431 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -32.160 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -48.098 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: 2, replica: 4 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -593.190334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.190334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.284351 (E_RNA) where: Base-Base interactions energy: -433.694 where: short stacking energy: -167.658 Base-Backbone interact. energy: -0.002 local terms energy: -159.587546 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -48.038 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -590.994229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.994229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.746772 (E_RNA) where: Base-Base interactions energy: -438.379 where: short stacking energy: -163.836 Base-Backbone interact. energy: -0.003 local terms energy: -153.364550 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -584.068901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.068901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.240310 (E_RNA) where: Base-Base interactions energy: -430.583 where: short stacking energy: -167.028 Base-Backbone interact. energy: -0.045 local terms energy: -153.612283 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -51.910 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: 2 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -579.060145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.060145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.318149 (E_RNA) where: Base-Base interactions energy: -426.097 where: short stacking energy: -165.615 Base-Backbone interact. energy: -0.002 local terms energy: -153.219516 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -49.027 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: 6, replica: 6 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -571.267811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.267811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.561665 (E_RNA) where: Base-Base interactions energy: -426.214 where: short stacking energy: -161.320 Base-Backbone interact. energy: -0.157 local terms energy: -145.191377 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -50.256 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: 3 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -556.367386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.367386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.808940 (E_RNA) where: Base-Base interactions energy: -401.555 where: short stacking energy: -154.718 Base-Backbone interact. energy: -0.423 local terms energy: -154.830676 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -32.402 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -50.357 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: 8, replica: 10 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -494.978962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.978962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.091294 (E_RNA) where: Base-Base interactions energy: -371.473 where: short stacking energy: -134.391 Base-Backbone interact. energy: 0.967 local terms energy: -127.585847 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -22.838 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -38.883 Dist. restrs. and SS energy: 3.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -499.303658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.303658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.619617 (E_RNA) where: Base-Base interactions energy: -361.541 where: short stacking energy: -138.542 Base-Backbone interact. energy: -0.683 local terms energy: -139.395819 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -39.511 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: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -452.209812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.209812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.187513 (E_RNA) where: Base-Base interactions energy: -339.674 where: short stacking energy: -127.515 Base-Backbone interact. energy: 0.157 local terms energy: -116.670542 where: bonds (distance) C4'-P energy: -16.301 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -12.569 tors. eta vs tors. theta energy: -36.198 Dist. restrs. and SS energy: 3.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -603.138977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.138977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.333856 (E_RNA) where: Base-Base interactions energy: -442.817 where: short stacking energy: -172.019 Base-Backbone interact. energy: -0.003 local terms energy: -161.352776 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -51.643 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -600.372497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.372497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.671183 (E_RNA) where: Base-Base interactions energy: -432.905 where: short stacking energy: -165.974 Base-Backbone interact. energy: -0.002 local terms energy: -167.764305 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -51.290 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: 252 Temperature: 1.000000 Total energy: -582.261848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.261848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.549699 (E_RNA) where: Base-Base interactions energy: -422.591 where: short stacking energy: -157.104 Base-Backbone interact. energy: -0.007 local terms energy: -159.952270 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -46.038 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: 5 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -581.128915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.128915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.466300 (E_RNA) where: Base-Base interactions energy: -426.981 where: short stacking energy: -160.769 Base-Backbone interact. energy: -0.001 local terms energy: -154.484487 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -48.630 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: 2 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -578.166252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.166252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.525764 (E_RNA) where: Base-Base interactions energy: -420.166 where: short stacking energy: -161.536 Base-Backbone interact. energy: -0.001 local terms energy: -158.358809 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -46.868 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: 6, replica: 6 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -574.864382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.864382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.992365 (E_RNA) where: Base-Base interactions energy: -420.089 where: short stacking energy: -161.754 Base-Backbone interact. energy: -0.003 local terms energy: -154.900700 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -36.153 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -563.217365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.217365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.823334 (E_RNA) where: Base-Base interactions energy: -417.651 where: short stacking energy: -154.394 Base-Backbone interact. energy: -0.351 local terms energy: -145.821054 where: bonds (distance) C4'-P energy: -18.755 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -49.151 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: 8, replica: 10 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -500.962603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.962603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.704577 (E_RNA) where: Base-Base interactions energy: -362.901 where: short stacking energy: -139.965 Base-Backbone interact. energy: 1.699 local terms energy: -143.503235 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -41.068 Dist. restrs. and SS energy: 3.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -471.238715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.238715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.971957 (E_RNA) where: Base-Base interactions energy: -352.119 where: short stacking energy: -140.886 Base-Backbone interact. energy: -0.066 local terms energy: -121.786912 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -39.376 Dist. restrs. and SS energy: 2.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -491.514390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.514390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.451666 (E_RNA) where: Base-Base interactions energy: -362.361 where: short stacking energy: -130.821 Base-Backbone interact. energy: 0.839 local terms energy: -134.929381 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -34.243 Dist. restrs. and SS energy: 4.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -603.958623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.958623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.279362 (E_RNA) where: Base-Base interactions energy: -433.418 where: short stacking energy: -167.143 Base-Backbone interact. energy: -0.239 local terms energy: -170.860113 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -28.017 tors. eta vs tors. theta energy: -52.461 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -601.742668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.742668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.892503 (E_RNA) where: Base-Base interactions energy: -441.835 where: short stacking energy: -170.321 Base-Backbone interact. energy: -0.008 local terms energy: -160.398092 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -49.499 Dist. restrs. and SS energy: 0.150 (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: 9 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -592.114021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.114021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.469364 (E_RNA) where: Base-Base interactions energy: -437.980 where: short stacking energy: -170.734 Base-Backbone interact. energy: -0.001 local terms energy: -154.488636 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -35.186 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -48.096 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: 5 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -581.564715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.564715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.952777 (E_RNA) where: Base-Base interactions energy: -425.488 where: short stacking energy: -164.595 Base-Backbone interact. energy: -0.005 local terms energy: -156.459602 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -48.577 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: 2 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -576.858394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.858394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.363632 (E_RNA) where: Base-Base interactions energy: -417.066 where: short stacking energy: -158.706 Base-Backbone interact. energy: -0.002 local terms energy: -160.295832 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -46.444 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: 3 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -566.619320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.619320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.422334 (E_RNA) where: Base-Base interactions energy: -419.405 where: short stacking energy: -155.786 Base-Backbone interact. energy: 0.224 local terms energy: -148.241564 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -47.447 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: 7, replica: 6 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -568.040857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.040857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.308923 (E_RNA) where: Base-Base interactions energy: -417.353 where: short stacking energy: -162.850 Base-Backbone interact. energy: -0.577 local terms energy: -150.379644 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -474.442476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.442476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.035125 (E_RNA) where: Base-Base interactions energy: -354.826 where: short stacking energy: -128.918 Base-Backbone interact. energy: 0.029 local terms energy: -126.295551 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -36.699 Dist. restrs. and SS energy: 5.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.057 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -503.578407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.578407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.786217 (E_RNA) where: Base-Base interactions energy: -368.193 where: short stacking energy: -139.072 Base-Backbone interact. energy: 0.919 local terms energy: -138.511564 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -40.585 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: 10, replica: 1 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -487.923951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.923951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.022598 (E_RNA) where: Base-Base interactions energy: -368.968 where: short stacking energy: -145.699 Base-Backbone interact. energy: 0.504 local terms energy: -122.558215 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -37.817 Dist. restrs. and SS energy: 3.099 (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: 4 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -605.929510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.929510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.253532 (E_RNA) where: Base-Base interactions energy: -437.208 where: short stacking energy: -167.690 Base-Backbone interact. energy: -0.001 local terms energy: -169.043656 where: bonds (distance) C4'-P energy: -31.310 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -599.155610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.155610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.584407 (E_RNA) where: Base-Base interactions energy: -437.653 where: short stacking energy: -169.106 Base-Backbone interact. energy: -0.002 local terms energy: -161.929226 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -49.753 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: 3, replica: 5 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -585.856651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.856651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.414081 (E_RNA) where: Base-Base interactions energy: -424.900 where: short stacking energy: -162.595 Base-Backbone interact. energy: -0.004 local terms energy: -161.510443 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -582.029700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.029700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.167822 (E_RNA) where: Base-Base interactions energy: -428.617 where: short stacking energy: -166.393 Base-Backbone interact. energy: -0.002 local terms energy: -153.548779 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -48.718 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -571.016516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.016516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.220150 (E_RNA) where: Base-Base interactions energy: -419.365 where: short stacking energy: -160.645 Base-Backbone interact. energy: -0.012 local terms energy: -151.843479 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -47.946 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -569.905043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.905043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.052693 (E_RNA) where: Base-Base interactions energy: -426.466 where: short stacking energy: -164.099 Base-Backbone interact. energy: -0.233 local terms energy: -143.353924 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -49.614 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: 7, replica: 6 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -568.612034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.612034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.822509 (E_RNA) where: Base-Base interactions energy: -422.834 where: short stacking energy: -163.543 Base-Backbone interact. energy: -0.013 local terms energy: -145.975070 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -49.349 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: 8, replica: 8 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -481.371844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.371844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.998139 (E_RNA) where: Base-Base interactions energy: -359.089 where: short stacking energy: -128.506 Base-Backbone interact. energy: -0.630 local terms energy: -123.320141 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -34.204 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -490.665198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.665198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.626132 (E_RNA) where: Base-Base interactions energy: -377.888 where: short stacking energy: -137.879 Base-Backbone interact. energy: -0.068 local terms energy: -116.669958 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -39.421 Dist. restrs. and SS energy: 3.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -472.173001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.173001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.610030 (E_RNA) where: Base-Base interactions energy: -351.004 where: short stacking energy: -130.066 Base-Backbone interact. energy: -0.004 local terms energy: -125.602853 where: bonds (distance) C4'-P energy: -13.250 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -34.916 Dist. restrs. and SS energy: 4.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -600.965664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.965664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.081949 (E_RNA) where: Base-Base interactions energy: -441.215 where: short stacking energy: -168.343 Base-Backbone interact. energy: -0.530 local terms energy: -160.568789 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.232 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -592.378159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.378159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.473085 (E_RNA) where: Base-Base interactions energy: -431.051 where: short stacking energy: -166.208 Base-Backbone interact. energy: -0.280 local terms energy: -161.141868 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -595.394939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.394939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.697975 (E_RNA) where: Base-Base interactions energy: -435.953 where: short stacking energy: -168.191 Base-Backbone interact. energy: -0.006 local terms energy: -159.739047 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -50.053 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: 255 Temperature: 1.050000 Total energy: -583.075691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.075691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.507612 (E_RNA) where: Base-Base interactions energy: -440.508 where: short stacking energy: -165.438 Base-Backbone interact. energy: -0.125 local terms energy: -142.875083 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -49.294 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -569.788207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.788207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.983657 (E_RNA) where: Base-Base interactions energy: -418.212 where: short stacking energy: -156.799 Base-Backbone interact. energy: 0.240 local terms energy: -152.011415 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -49.387 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: 6, replica: 6 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -582.623220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.623220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.852723 (E_RNA) where: Base-Base interactions energy: -429.387 where: short stacking energy: -163.096 Base-Backbone interact. energy: -0.527 local terms energy: -152.938948 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -19.616 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -28.566 tors. eta vs tors. theta energy: -48.396 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: 7, replica: 2 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -567.969704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.969704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.155527 (E_RNA) where: Base-Base interactions energy: -418.109 where: short stacking energy: -160.881 Base-Backbone interact. energy: -0.001 local terms energy: -150.045266 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -50.592 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: 8, replica: 8 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -468.838861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.838861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.078145 (E_RNA) where: Base-Base interactions energy: -349.712 where: short stacking energy: -126.613 Base-Backbone interact. energy: -0.154 local terms energy: -121.211593 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -33.570 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -510.262965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.262965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.988711 (E_RNA) where: Base-Base interactions energy: -387.866 where: short stacking energy: -141.907 Base-Backbone interact. energy: 2.136 local terms energy: -126.258933 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -20.454 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -38.255 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -469.668808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.668808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.758812 (E_RNA) where: Base-Base interactions energy: -350.706 where: short stacking energy: -137.910 Base-Backbone interact. energy: -1.420 local terms energy: -119.073614 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -22.358 flat angles P-C4'-P energy: -10.598 tors. eta vs tors. theta energy: -34.047 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -595.649528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.649528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.961742 (E_RNA) where: Base-Base interactions energy: -438.780 where: short stacking energy: -170.541 Base-Backbone interact. energy: -0.001 local terms energy: -157.180868 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -50.362 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: 4 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -603.241540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.241540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.425356 (E_RNA) where: Base-Base interactions energy: -441.031 where: short stacking energy: -169.590 Base-Backbone interact. energy: -0.009 local terms energy: -162.385875 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -51.132 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: 7 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -591.371178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.371178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.863251 (E_RNA) where: Base-Base interactions energy: -435.011 where: short stacking energy: -159.726 Base-Backbone interact. energy: -0.253 local terms energy: -156.599548 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -49.918 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: 9 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -590.310485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.310485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.407881 (E_RNA) where: Base-Base interactions energy: -429.394 where: short stacking energy: -167.828 Base-Backbone interact. energy: -0.000 local terms energy: -161.013727 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -50.284 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: 5, replica: 6 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -578.855476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.855476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.218410 (E_RNA) where: Base-Base interactions energy: -429.081 where: short stacking energy: -168.319 Base-Backbone interact. energy: -0.003 local terms energy: -150.134303 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -51.721 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: 6, replica: 3 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -573.592201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.592201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.658483 (E_RNA) where: Base-Base interactions energy: -425.163 where: short stacking energy: -161.852 Base-Backbone interact. energy: 2.028 local terms energy: -150.523383 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -48.692 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: 7, replica: 2 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -570.610858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.610858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.136493 (E_RNA) where: Base-Base interactions energy: -420.931 where: short stacking energy: -161.897 Base-Backbone interact. energy: -0.002 local terms energy: -150.203190 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -47.791 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: 8, replica: 8 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -501.276897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.276897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.114808 (E_RNA) where: Base-Base interactions energy: -366.648 where: short stacking energy: -129.514 Base-Backbone interact. energy: -0.026 local terms energy: -136.440419 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -42.018 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: 9, replica: 10 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -516.894179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.894179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.551625 (E_RNA) where: Base-Base interactions energy: -386.201 where: short stacking energy: -144.082 Base-Backbone interact. energy: 0.985 local terms energy: -137.336473 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -40.194 Dist. restrs. and SS energy: 5.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -503.953314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.953314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.802936 (E_RNA) where: Base-Base interactions energy: -381.117 where: short stacking energy: -138.208 Base-Backbone interact. energy: 0.334 local terms energy: -126.020132 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -13.042 tors. eta vs tors. theta energy: -36.725 Dist. restrs. and SS energy: 2.850 (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: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -599.619126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.619126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.950761 (E_RNA) where: Base-Base interactions energy: -435.986 where: short stacking energy: -166.051 Base-Backbone interact. energy: -0.003 local terms energy: -163.961957 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -49.362 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: 2, replica: 7 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -598.905440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.905440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.077175 (E_RNA) where: Base-Base interactions energy: -438.334 where: short stacking energy: -167.354 Base-Backbone interact. energy: -0.046 local terms energy: -160.697707 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -50.747 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -596.946913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.946913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.144628 (E_RNA) where: Base-Base interactions energy: -437.417 where: short stacking energy: -168.458 Base-Backbone interact. energy: -0.125 local terms energy: -159.603462 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -47.970 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: 6 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -600.394262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.394262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.649489 (E_RNA) where: Base-Base interactions energy: -437.271 where: short stacking energy: -168.177 Base-Backbone interact. energy: -0.001 local terms energy: -163.377674 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -577.230828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.230828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.349905 (E_RNA) where: Base-Base interactions energy: -431.154 where: short stacking energy: -166.275 Base-Backbone interact. energy: -0.002 local terms energy: -146.193990 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -18.550 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -48.350 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: 3 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -580.199757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.199757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.602672 (E_RNA) where: Base-Base interactions energy: -421.792 where: short stacking energy: -165.969 Base-Backbone interact. energy: -0.001 local terms energy: -158.809076 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -47.474 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: 7, replica: 2 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -560.317292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.317292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.908910 (E_RNA) where: Base-Base interactions energy: -417.500 where: short stacking energy: -155.948 Base-Backbone interact. energy: -0.001 local terms energy: -143.408263 where: bonds (distance) C4'-P energy: -16.892 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -48.494 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: 10 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -517.283556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.283556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.895254 (E_RNA) where: Base-Base interactions energy: -385.330 where: short stacking energy: -141.819 Base-Backbone interact. energy: 3.120 local terms energy: -135.685239 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -38.476 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: 9, replica: 8 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -479.614368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.614368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.192469 (E_RNA) where: Base-Base interactions energy: -350.315 where: short stacking energy: -138.124 Base-Backbone interact. energy: -0.048 local terms energy: -137.829251 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -24.251 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -43.932 Dist. restrs. and SS energy: 8.578 (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: 1 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -490.878476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.878476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.782691 (E_RNA) where: Base-Base interactions energy: -370.355 where: short stacking energy: -128.549 Base-Backbone interact. energy: 0.153 local terms energy: -124.580579 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -34.740 Dist. restrs. and SS energy: 3.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -604.798587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.798587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.242626 (E_RNA) where: Base-Base interactions energy: -433.601 where: short stacking energy: -166.359 Base-Backbone interact. energy: -0.001 local terms energy: -171.640554 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -27.329 tors. eta vs tors. theta energy: -50.911 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: 258 Temperature: 0.950000 Total energy: -599.413951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.413951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.578243 (E_RNA) where: Base-Base interactions energy: -433.299 where: short stacking energy: -170.126 Base-Backbone interact. energy: -0.000 local terms energy: -166.279056 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -28.328 tors. eta vs tors. theta energy: -49.164 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: 6 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -596.437733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.437733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.606392 (E_RNA) where: Base-Base interactions energy: -427.571 where: short stacking energy: -167.540 Base-Backbone interact. energy: -0.001 local terms energy: -169.034508 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -52.126 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: 258 Temperature: 1.050000 Total energy: -599.302773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.302773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.845823 (E_RNA) where: Base-Base interactions energy: -432.528 where: short stacking energy: -166.524 Base-Backbone interact. energy: -0.002 local terms energy: -167.315771 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -52.181 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -586.423594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.423594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.707178 (E_RNA) where: Base-Base interactions energy: -430.290 where: short stacking energy: -163.009 Base-Backbone interact. energy: -0.001 local terms energy: -156.416321 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -48.820 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: 6, replica: 9 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -574.568903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.568903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.000600 (E_RNA) where: Base-Base interactions energy: -417.640 where: short stacking energy: -154.607 Base-Backbone interact. energy: -0.123 local terms energy: -157.237725 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -45.457 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -573.138720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.138720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.177942 (E_RNA) where: Base-Base interactions energy: -422.710 where: short stacking energy: -160.718 Base-Backbone interact. energy: -0.005 local terms energy: -153.561317 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.098 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -516.472931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.472931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.225769 (E_RNA) where: Base-Base interactions energy: -390.854 where: short stacking energy: -149.420 Base-Backbone interact. energy: 6.616 local terms energy: -132.987987 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -40.200 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: 1 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -495.126745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.126745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.322576 (E_RNA) where: Base-Base interactions energy: -362.365 where: short stacking energy: -135.301 Base-Backbone interact. energy: -0.782 local terms energy: -134.176259 where: bonds (distance) C4'-P energy: -29.101 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -38.975 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -469.031533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.031533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.876412 (E_RNA) where: Base-Base interactions energy: -345.728 where: short stacking energy: -124.288 Base-Backbone interact. energy: 0.152 local terms energy: -127.303185 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -22.860 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -37.128 Dist. restrs. and SS energy: 3.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -611.756528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.756528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.842931 (E_RNA) where: Base-Base interactions energy: -446.906 where: short stacking energy: -174.069 Base-Backbone interact. energy: -0.240 local terms energy: -164.697258 where: bonds (distance) C4'-P energy: -30.850 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -47.991 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -601.285003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.285003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.684143 (E_RNA) where: Base-Base interactions energy: -437.951 where: short stacking energy: -169.838 Base-Backbone interact. energy: -0.000 local terms energy: -163.732581 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -49.080 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: 3, replica: 6 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -591.155484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.155484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.439604 (E_RNA) where: Base-Base interactions energy: -433.795 where: short stacking energy: -168.287 Base-Backbone interact. energy: -0.001 local terms energy: -157.644184 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -51.114 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: 259 Temperature: 1.050000 Total energy: -592.049862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.049862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.297021 (E_RNA) where: Base-Base interactions energy: -430.865 where: short stacking energy: -168.547 Base-Backbone interact. energy: -0.042 local terms energy: -161.390118 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -50.123 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: 5, replica: 4 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -582.089411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.089411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.538442 (E_RNA) where: Base-Base interactions energy: -425.498 where: short stacking energy: -163.932 Base-Backbone interact. energy: -0.002 local terms energy: -157.038533 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -50.814 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: 2 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -573.702552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.702552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.870135 (E_RNA) where: Base-Base interactions energy: -417.804 where: short stacking energy: -153.439 Base-Backbone interact. energy: -0.002 local terms energy: -156.830047 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -47.737 Dist. restrs. and SS energy: 0.168 (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: 9 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -550.425942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.425942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.406492 (E_RNA) where: Base-Base interactions energy: -397.835 where: short stacking energy: -151.414 Base-Backbone interact. energy: -0.577 local terms energy: -152.994455 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -32.900 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -48.445 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -502.076029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.076029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.617395 (E_RNA) where: Base-Base interactions energy: -372.676 where: short stacking energy: -140.060 Base-Backbone interact. energy: -0.261 local terms energy: -129.680503 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -37.493 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: 10 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -523.636874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.636874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.014621 (E_RNA) where: Base-Base interactions energy: -385.998 where: short stacking energy: -139.606 Base-Backbone interact. energy: 0.820 local terms energy: -140.836581 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -40.640 Dist. restrs. and SS energy: 2.378 (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: 8 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -480.897254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.897254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.957220 (E_RNA) where: Base-Base interactions energy: -361.404 where: short stacking energy: -130.647 Base-Backbone interact. energy: -0.224 local terms energy: -121.329060 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -19.547 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -41.805 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: 1, replica: 5 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -604.387433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.387433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.431188 (E_RNA) where: Base-Base interactions energy: -441.620 where: short stacking energy: -174.936 Base-Backbone interact. energy: -0.001 local terms energy: -162.810852 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -28.081 tors. eta vs tors. theta energy: -49.879 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: 7 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -610.304856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.304856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.478562 (E_RNA) where: Base-Base interactions energy: -437.235 where: short stacking energy: -171.602 Base-Backbone interact. energy: -0.005 local terms energy: -173.238338 where: bonds (distance) C4'-P energy: -31.836 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -35.252 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -52.699 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: 6 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -593.979616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.979616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.310445 (E_RNA) where: Base-Base interactions energy: -432.092 where: short stacking energy: -167.501 Base-Backbone interact. energy: -0.003 local terms energy: -162.215294 where: bonds (distance) C4'-P energy: -32.137 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -50.244 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: 4, replica: 3 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -581.533127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.533127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.087119 (E_RNA) where: Base-Base interactions energy: -423.803 where: short stacking energy: -167.025 Base-Backbone interact. energy: -0.006 local terms energy: -158.278539 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -32.535 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -47.470 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -579.672146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.672146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.276781 (E_RNA) where: Base-Base interactions energy: -439.288 where: short stacking energy: -167.577 Base-Backbone interact. energy: -0.002 local terms energy: -142.143831 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.157 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -577.366895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.366895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.573223 (E_RNA) where: Base-Base interactions energy: -426.571 where: short stacking energy: -164.696 Base-Backbone interact. energy: -0.003 local terms energy: -150.998995 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -48.619 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: 7, replica: 1 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -497.071714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.071714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.057050 (E_RNA) where: Base-Base interactions energy: -373.873 where: short stacking energy: -141.616 Base-Backbone interact. energy: -0.836 local terms energy: -124.347977 where: bonds (distance) C4'-P energy: -13.503 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -38.715 Dist. restrs. and SS energy: 1.985 (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: 9 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -547.680015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.680015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.991277 (E_RNA) where: Base-Base interactions energy: -400.148 where: short stacking energy: -148.779 Base-Backbone interact. energy: -0.001 local terms energy: -147.842006 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -47.326 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: 9, replica: 10 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -498.922691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.922691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.373206 (E_RNA) where: Base-Base interactions energy: -378.703 where: short stacking energy: -145.460 Base-Backbone interact. energy: -0.529 local terms energy: -120.141311 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -37.210 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: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -490.050082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.050082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.392188 (E_RNA) where: Base-Base interactions energy: -372.919 where: short stacking energy: -145.179 Base-Backbone interact. energy: -0.022 local terms energy: -119.451269 where: bonds (distance) C4'-P energy: -14.738 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -41.210 Dist. restrs. and SS energy: 2.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -606.242097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.242097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.369438 (E_RNA) where: Base-Base interactions energy: -437.986 where: short stacking energy: -168.494 Base-Backbone interact. energy: -0.001 local terms energy: -168.382596 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -32.162 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -27.877 tors. eta vs tors. theta energy: -47.008 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -596.100800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.100800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.437656 (E_RNA) where: Base-Base interactions energy: -430.632 where: short stacking energy: -167.500 Base-Backbone interact. energy: -0.006 local terms energy: -165.800076 where: bonds (distance) C4'-P energy: -30.986 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -49.105 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -591.589096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.589096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.824586 (E_RNA) where: Base-Base interactions energy: -441.895 where: short stacking energy: -170.408 Base-Backbone interact. energy: -0.013 local terms energy: -149.916788 where: bonds (distance) C4'-P energy: -28.965 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -50.542 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: 2 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -580.534923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.534923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.831377 (E_RNA) where: Base-Base interactions energy: -428.327 where: short stacking energy: -163.905 Base-Backbone interact. energy: -0.576 local terms energy: -151.928289 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -51.982 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -596.053578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.053578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.233270 (E_RNA) where: Base-Base interactions energy: -433.723 where: short stacking energy: -169.923 Base-Backbone interact. energy: -0.211 local terms energy: -162.299560 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -31.948 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -585.738235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.738235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.969993 (E_RNA) where: Base-Base interactions energy: -421.294 where: short stacking energy: -165.219 Base-Backbone interact. energy: -0.005 local terms energy: -164.671429 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -32.418 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -50.561 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: 7, replica: 1 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -505.716026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.716026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.655940 (E_RNA) where: Base-Base interactions energy: -371.904 where: short stacking energy: -130.569 Base-Backbone interact. energy: -0.506 local terms energy: -135.245390 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: -37.854 Dist. restrs. and SS energy: 1.940 (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: 9 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -543.434879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.434879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.197801 (E_RNA) where: Base-Base interactions energy: -415.380 where: short stacking energy: -158.708 Base-Backbone interact. energy: -0.006 local terms energy: -128.811258 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -44.379 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -485.041316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.041316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.659084 (E_RNA) where: Base-Base interactions energy: -366.770 where: short stacking energy: -132.007 Base-Backbone interact. energy: 2.163 local terms energy: -123.051987 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -20.177 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -34.509 Dist. restrs. and SS energy: 2.618 (S_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: 261 Temperature: 1.350000 Total energy: -503.276845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.276845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.635264 (E_RNA) where: Base-Base interactions energy: -380.163 where: short stacking energy: -146.254 Base-Backbone interact. energy: -0.186 local terms energy: -124.286300 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -19.950 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -42.503 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -609.349890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.349890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.523381 (E_RNA) where: Base-Base interactions energy: -442.159 where: short stacking energy: -172.319 Base-Backbone interact. energy: -0.124 local terms energy: -167.240443 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -52.095 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: 6 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -609.146051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.146051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.472750 (E_RNA) where: Base-Base interactions energy: -440.622 where: short stacking energy: -172.640 Base-Backbone interact. energy: -0.001 local terms energy: -168.850403 where: bonds (distance) C4'-P energy: -32.446 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -586.991088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.991088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.103609 (E_RNA) where: Base-Base interactions energy: -430.972 where: short stacking energy: -169.471 Base-Backbone interact. energy: -0.003 local terms energy: -157.234606 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.106 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -577.684446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.684446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.049820 (E_RNA) where: Base-Base interactions energy: -427.518 where: short stacking energy: -162.711 Base-Backbone interact. energy: -0.018 local terms energy: -150.513315 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -50.703 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: 5, replica: 4 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -583.722454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.722454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.142314 (E_RNA) where: Base-Base interactions energy: -429.905 where: short stacking energy: -170.723 Base-Backbone interact. energy: -0.001 local terms energy: -154.487428 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -565.611454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.611454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.815377 (E_RNA) where: Base-Base interactions energy: -421.731 where: short stacking energy: -156.598 Base-Backbone interact. energy: -0.002 local terms energy: -144.082745 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -49.702 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: 9 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -559.726644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.726644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.966932 (E_RNA) where: Base-Base interactions energy: -419.600 where: short stacking energy: -160.184 Base-Backbone interact. energy: -0.587 local terms energy: -139.780053 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -50.240 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: 8, replica: 1 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -495.478444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.478444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.971801 (E_RNA) where: Base-Base interactions energy: -365.274 where: short stacking energy: -132.453 Base-Backbone interact. energy: -0.908 local terms energy: -132.789564 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -38.993 Dist. restrs. and SS energy: 3.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -516.638007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.638007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.371413 (E_RNA) where: Base-Base interactions energy: -380.204 where: short stacking energy: -130.745 Base-Backbone interact. energy: -0.199 local terms energy: -136.968275 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -44.133 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: 10, replica: 10 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -457.523669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.523669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.910865 (E_RNA) where: Base-Base interactions energy: -337.495 where: short stacking energy: -126.399 Base-Backbone interact. energy: -0.678 local terms energy: -125.738026 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -34.398 Dist. restrs. and SS energy: 6.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -608.331636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.331636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.383939 (E_RNA) where: Base-Base interactions energy: -444.706 where: short stacking energy: -176.782 Base-Backbone interact. energy: -0.008 local terms energy: -163.669868 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -600.252773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.252773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.437473 (E_RNA) where: Base-Base interactions energy: -438.874 where: short stacking energy: -168.548 Base-Backbone interact. energy: -0.042 local terms energy: -161.521361 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -51.263 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -594.554716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.554716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.689601 (E_RNA) where: Base-Base interactions energy: -440.171 where: short stacking energy: -168.573 Base-Backbone interact. energy: -0.004 local terms energy: -156.565096 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -51.385 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.050 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -584.265354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.265354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.643679 (E_RNA) where: Base-Base interactions energy: -423.455 where: short stacking energy: -158.524 Base-Backbone interact. energy: -0.023 local terms energy: -162.994431 where: bonds (distance) C4'-P energy: -30.961 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.829 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -582.380706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.380706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.776958 (E_RNA) where: Base-Base interactions energy: -430.187 where: short stacking energy: -166.706 Base-Backbone interact. energy: -0.003 local terms energy: -152.587742 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -49.223 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -563.235113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.235113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.657907 (E_RNA) where: Base-Base interactions energy: -420.890 where: short stacking energy: -160.066 Base-Backbone interact. energy: -0.001 local terms energy: -142.766603 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -45.916 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: 3 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -562.583409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.583409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.977099 (E_RNA) where: Base-Base interactions energy: -405.248 where: short stacking energy: -155.712 Base-Backbone interact. energy: -0.004 local terms energy: -157.725452 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -45.802 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: 8, replica: 8 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -523.705845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.705845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.385308 (E_RNA) where: Base-Base interactions energy: -388.285 where: short stacking energy: -145.397 Base-Backbone interact. energy: -0.403 local terms energy: -135.696673 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -18.838 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -43.026 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: 9, replica: 1 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -482.504020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.504020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.375383 (E_RNA) where: Base-Base interactions energy: -364.978 where: short stacking energy: -135.266 Base-Backbone interact. energy: 1.020 local terms energy: -123.417373 where: bonds (distance) C4'-P energy: -14.260 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -37.262 Dist. restrs. and SS energy: 4.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -487.949998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.949998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.963017 (E_RNA) where: Base-Base interactions energy: -361.189 where: short stacking energy: -136.492 Base-Backbone interact. energy: 2.411 local terms energy: -132.185249 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -38.966 Dist. restrs. and SS energy: 3.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -609.903892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.903892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.134713 (E_RNA) where: Base-Base interactions energy: -435.531 where: short stacking energy: -167.706 Base-Backbone interact. energy: -0.591 local terms energy: -174.012909 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -35.967 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -51.056 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -598.883926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.883926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.361390 (E_RNA) where: Base-Base interactions energy: -430.830 where: short stacking energy: -165.191 Base-Backbone interact. energy: -0.001 local terms energy: -168.530977 where: bonds (distance) C4'-P energy: -33.608 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -50.260 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: 3, replica: 2 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -585.359814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.359814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.422694 (E_RNA) where: Base-Base interactions energy: -428.058 where: short stacking energy: -165.575 Base-Backbone interact. energy: -0.002 local terms energy: -158.336439 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -31.488 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -582.876861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.876861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.186311 (E_RNA) where: Base-Base interactions energy: -424.346 where: short stacking energy: -160.934 Base-Backbone interact. energy: -0.002 local terms energy: -161.168021 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -51.847 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.330 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -580.466466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.466466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.574664 (E_RNA) where: Base-Base interactions energy: -426.408 where: short stacking energy: -163.625 Base-Backbone interact. energy: -0.246 local terms energy: -153.920513 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -50.024 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: 6, replica: 9 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -546.788255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.788255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.875031 (E_RNA) where: Base-Base interactions energy: -417.878 where: short stacking energy: -156.802 Base-Backbone interact. energy: -0.012 local terms energy: -128.984247 where: bonds (distance) C4'-P energy: -13.863 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -10.431 tors. eta vs tors. theta energy: -47.325 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: 7, replica: 3 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -577.158898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.158898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.574809 (E_RNA) where: Base-Base interactions energy: -427.764 where: short stacking energy: -170.295 Base-Backbone interact. energy: -0.004 local terms energy: -149.806839 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -50.386 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: 8, replica: 8 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -536.520179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.520179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.146781 (E_RNA) where: Base-Base interactions energy: -396.360 where: short stacking energy: -146.304 Base-Backbone interact. energy: -0.008 local terms energy: -140.778482 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -45.724 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: 10 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -500.809491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.809491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.947885 (E_RNA) where: Base-Base interactions energy: -353.281 where: short stacking energy: -128.832 Base-Backbone interact. energy: -1.657 local terms energy: -147.009334 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -39.525 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -492.197419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.197419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.626167 (E_RNA) where: Base-Base interactions energy: -376.625 where: short stacking energy: -135.263 Base-Backbone interact. energy: 0.680 local terms energy: -116.681890 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -14.604 flat angles C4'-P-C4' energy: -21.555 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -36.225 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: 1, replica: 6 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -612.220014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.220014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.548824 (E_RNA) where: Base-Base interactions energy: -441.432 where: short stacking energy: -170.484 Base-Backbone interact. energy: -0.000 local terms energy: -171.116273 where: bonds (distance) C4'-P energy: -32.577 bonds (distance) P-C4' energy: -34.057 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -48.755 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: 2 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -591.108090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.108090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.205103 (E_RNA) where: Base-Base interactions energy: -433.538 where: short stacking energy: -160.779 Base-Backbone interact. energy: 0.824 local terms energy: -160.998108 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -32.984 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -47.127 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.508 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -599.135380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.135380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.496062 (E_RNA) where: Base-Base interactions energy: -437.205 where: short stacking energy: -169.368 Base-Backbone interact. energy: -0.003 local terms energy: -162.288040 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -37.080 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -52.212 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: 4, replica: 7 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -589.055412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.055412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.759322 (E_RNA) where: Base-Base interactions energy: -424.947 where: short stacking energy: -161.558 Base-Backbone interact. energy: -0.002 local terms energy: -164.809783 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -51.766 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -577.192142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.192142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.399155 (E_RNA) where: Base-Base interactions energy: -430.145 where: short stacking energy: -166.671 Base-Backbone interact. energy: -0.014 local terms energy: -147.240665 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -46.152 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: 6, replica: 3 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -577.860182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.860182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.997079 (E_RNA) where: Base-Base interactions energy: -415.193 where: short stacking energy: -157.221 Base-Backbone interact. energy: -0.259 local terms energy: -162.545070 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -48.484 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: 7, replica: 9 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -545.756096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.756096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.929003 (E_RNA) where: Base-Base interactions energy: -414.930 where: short stacking energy: -157.872 Base-Backbone interact. energy: -0.004 local terms energy: -130.995749 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -18.526 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -44.820 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: 8, replica: 8 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -538.126452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.126452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.361438 (E_RNA) where: Base-Base interactions energy: -395.329 where: short stacking energy: -146.510 Base-Backbone interact. energy: -0.020 local terms energy: -143.012445 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -45.032 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: 9, replica: 10 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -482.676428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.676428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.524266 (E_RNA) where: Base-Base interactions energy: -353.628 where: short stacking energy: -131.845 Base-Backbone interact. energy: 0.419 local terms energy: -133.316123 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -39.330 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: 1 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -494.075716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.075716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.171037 (E_RNA) where: Base-Base interactions energy: -366.343 where: short stacking energy: -132.053 Base-Backbone interact. energy: -0.385 local terms energy: -128.442882 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -38.238 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -606.714714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.714714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.854485 (E_RNA) where: Base-Base interactions energy: -444.837 where: short stacking energy: -174.794 Base-Backbone interact. energy: -0.001 local terms energy: -162.016823 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -31.920 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -49.924 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: 266 Temperature: 0.950000 Total energy: -590.254342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.254342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.534933 (E_RNA) where: Base-Base interactions energy: -433.542 where: short stacking energy: -164.096 Base-Backbone interact. energy: -0.128 local terms energy: -157.892006 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.027 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -596.825913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.825913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.107364 (E_RNA) where: Base-Base interactions energy: -440.945 where: short stacking energy: -170.447 Base-Backbone interact. energy: -0.437 local terms energy: -155.724907 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -51.690 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -592.513880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.513880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.979895 (E_RNA) where: Base-Base interactions energy: -435.971 where: short stacking energy: -172.764 Base-Backbone interact. energy: -0.002 local terms energy: -157.007498 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -47.840 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -581.406451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.406451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.804890 (E_RNA) where: Base-Base interactions energy: -424.589 where: short stacking energy: -160.383 Base-Backbone interact. energy: -0.000 local terms energy: -157.215813 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -48.636 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: 6, replica: 4 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -577.173098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.173098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.592804 (E_RNA) where: Base-Base interactions energy: -427.030 where: short stacking energy: -164.753 Base-Backbone interact. energy: -0.006 local terms energy: -150.557171 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -49.148 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: 7, replica: 8 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -546.632088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.632088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.863907 (E_RNA) where: Base-Base interactions energy: -417.899 where: short stacking energy: -158.567 Base-Backbone interact. energy: -0.241 local terms energy: -128.723817 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -47.164 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: 8, replica: 9 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -552.143812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.143812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.022504 (E_RNA) where: Base-Base interactions energy: -407.742 where: short stacking energy: -158.135 Base-Backbone interact. energy: -0.001 local terms energy: -145.279730 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -46.426 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -504.762813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.762813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.350504 (E_RNA) where: Base-Base interactions energy: -377.654 where: short stacking energy: -139.266 Base-Backbone interact. energy: 1.323 local terms energy: -133.019353 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -37.060 Dist. restrs. and SS energy: 4.588 (S_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: 266 Temperature: 1.350000 Total energy: -505.161266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.161266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.398700 (E_RNA) where: Base-Base interactions energy: -386.190 where: short stacking energy: -144.987 Base-Backbone interact. energy: 0.571 local terms energy: -119.780071 where: bonds (distance) C4'-P energy: -10.555 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -40.370 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: 1, replica: 6 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -603.439370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.439370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.541162 (E_RNA) where: Base-Base interactions energy: -440.377 where: short stacking energy: -167.269 Base-Backbone interact. energy: -0.000 local terms energy: -163.164063 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -50.294 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: 7 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -594.663897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.663897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.389559 (E_RNA) where: Base-Base interactions energy: -430.975 where: short stacking energy: -166.583 Base-Backbone interact. energy: -0.023 local terms energy: -164.392101 where: bonds (distance) C4'-P energy: -29.102 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -50.217 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: 3, replica: 2 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -586.430267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.430267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.621685 (E_RNA) where: Base-Base interactions energy: -437.205 where: short stacking energy: -163.899 Base-Backbone interact. energy: -0.529 local terms energy: -148.887292 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -48.883 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: 4, replica: 3 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -590.847735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.847735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.070007 (E_RNA) where: Base-Base interactions energy: -426.073 where: short stacking energy: -163.278 Base-Backbone interact. energy: -0.010 local terms energy: -164.987308 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -35.156 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -49.982 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: 5 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -577.920435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.920435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.177142 (E_RNA) where: Base-Base interactions energy: -419.733 where: short stacking energy: -161.083 Base-Backbone interact. energy: -0.418 local terms energy: -158.025415 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -32.540 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -50.972 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: 6, replica: 4 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -572.045670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.045670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.355435 (E_RNA) where: Base-Base interactions energy: -418.496 where: short stacking energy: -161.217 Base-Backbone interact. energy: -0.786 local terms energy: -153.073240 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -546.284813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.284813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.404296 (E_RNA) where: Base-Base interactions energy: -410.206 where: short stacking energy: -154.660 Base-Backbone interact. energy: -0.135 local terms energy: -136.062882 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -42.801 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: 8, replica: 9 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -553.837964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.837964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.048567 (E_RNA) where: Base-Base interactions energy: -407.035 where: short stacking energy: -156.681 Base-Backbone interact. energy: -0.005 local terms energy: -147.008472 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -49.387 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: 9, replica: 1 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -499.570248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.570248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.501384 (E_RNA) where: Base-Base interactions energy: -367.822 where: short stacking energy: -137.775 Base-Backbone interact. energy: 1.341 local terms energy: -138.021176 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -37.916 Dist. restrs. and SS energy: 4.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -482.247881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.247881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.749319 (E_RNA) where: Base-Base interactions energy: -376.782 where: short stacking energy: -138.758 Base-Backbone interact. energy: 1.792 local terms energy: -108.759377 where: bonds (distance) C4'-P energy: -13.690 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -34.326 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: 1, replica: 7 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -599.083289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.083289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.135336 (E_RNA) where: Base-Base interactions energy: -440.480 where: short stacking energy: -166.407 Base-Backbone interact. energy: -0.000 local terms energy: -158.655028 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -35.023 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -598.183363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.183363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.229184 (E_RNA) where: Base-Base interactions energy: -434.206 where: short stacking energy: -168.813 Base-Backbone interact. energy: 0.291 local terms energy: -164.314361 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -586.906208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.906208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.115319 (E_RNA) where: Base-Base interactions energy: -430.907 where: short stacking energy: -164.723 Base-Backbone interact. energy: -0.002 local terms energy: -156.206438 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -48.660 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: 2 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -580.155688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.155688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.317139 (E_RNA) where: Base-Base interactions energy: -429.616 where: short stacking energy: -162.925 Base-Backbone interact. energy: -0.042 local terms energy: -151.351494 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -47.923 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -582.834049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.834049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.442891 (E_RNA) where: Base-Base interactions energy: -426.255 where: short stacking energy: -162.755 Base-Backbone interact. energy: -0.042 local terms energy: -157.145848 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -571.479416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.479416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.758345 (E_RNA) where: Base-Base interactions energy: -416.821 where: short stacking energy: -159.696 Base-Backbone interact. energy: -0.001 local terms energy: -154.936304 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -50.226 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: 268 Temperature: 1.200000 Total energy: -559.936394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.936394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.345208 (E_RNA) where: Base-Base interactions energy: -418.574 where: short stacking energy: -163.258 Base-Backbone interact. energy: -0.001 local terms energy: -141.770588 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -17.338 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -561.151633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.151633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.714985 (E_RNA) where: Base-Base interactions energy: -415.196 where: short stacking energy: -162.552 Base-Backbone interact. energy: -0.005 local terms energy: -146.513973 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -48.121 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: 9, replica: 10 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -455.942015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.942015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.365285 (E_RNA) where: Base-Base interactions energy: -351.058 where: short stacking energy: -135.321 Base-Backbone interact. energy: -0.116 local terms energy: -114.190920 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -19.936 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -33.104 Dist. restrs. and SS energy: 9.423 (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: 1 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -485.757156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.757156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.905328 (E_RNA) where: Base-Base interactions energy: -358.159 where: short stacking energy: -135.183 Base-Backbone interact. energy: -0.253 local terms energy: -129.493270 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -36.777 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: 7 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -601.845823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.845823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.969911 (E_RNA) where: Base-Base interactions energy: -442.631 where: short stacking energy: -170.015 Base-Backbone interact. energy: -0.001 local terms energy: -159.337633 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -32.075 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -602.214209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.214209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.551736 (E_RNA) where: Base-Base interactions energy: -440.063 where: short stacking energy: -170.255 Base-Backbone interact. energy: -0.004 local terms energy: -162.484271 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -49.444 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: 6 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -592.707987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.707987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.955054 (E_RNA) where: Base-Base interactions energy: -424.850 where: short stacking energy: -158.105 Base-Backbone interact. energy: -0.031 local terms energy: -168.073933 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -48.616 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: 4 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -593.693814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.693814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.789205 (E_RNA) where: Base-Base interactions energy: -439.924 where: short stacking energy: -169.031 Base-Backbone interact. energy: -0.002 local terms energy: -153.863275 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -47.757 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: 2 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -575.752210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.752210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.043998 (E_RNA) where: Base-Base interactions energy: -419.887 where: short stacking energy: -167.868 Base-Backbone interact. energy: -0.004 local terms energy: -156.152286 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -50.817 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: 5 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -566.401955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.401955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.817911 (E_RNA) where: Base-Base interactions energy: -423.963 where: short stacking energy: -162.215 Base-Backbone interact. energy: -0.002 local terms energy: -142.852646 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -46.427 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: 7, replica: 8 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -561.254793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.254793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.943598 (E_RNA) where: Base-Base interactions energy: -422.025 where: short stacking energy: -161.769 Base-Backbone interact. energy: -0.001 local terms energy: -139.917296 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -47.985 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -549.318646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.318646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.658277 (E_RNA) where: Base-Base interactions energy: -406.938 where: short stacking energy: -156.651 Base-Backbone interact. energy: -0.004 local terms energy: -142.716329 where: bonds (distance) C4'-P energy: -13.285 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -47.601 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: 9, replica: 10 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -451.216096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.216096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.770322 (E_RNA) where: Base-Base interactions energy: -336.069 where: short stacking energy: -124.180 Base-Backbone interact. energy: 0.262 local terms energy: -119.963559 where: bonds (distance) C4'-P energy: -14.117 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -33.049 Dist. restrs. and SS energy: 4.554 (S_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: -478.175492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.175492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.640777 (E_RNA) where: Base-Base interactions energy: -358.568 where: short stacking energy: -131.528 Base-Backbone interact. energy: -0.173 local terms energy: -121.900065 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -35.033 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -604.987858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.987858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.455392 (E_RNA) where: Base-Base interactions energy: -435.718 where: short stacking energy: -168.953 Base-Backbone interact. energy: 0.069 local terms energy: -169.806341 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -35.326 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -50.894 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: 2, replica: 7 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -598.960789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.960789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.191817 (E_RNA) where: Base-Base interactions energy: -439.691 where: short stacking energy: -169.009 Base-Backbone interact. energy: -0.001 local terms energy: -159.499754 where: bonds (distance) C4'-P energy: -32.598 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -49.384 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: 270 Temperature: 1.000000 Total energy: -599.072939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.072939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.529408 (E_RNA) where: Base-Base interactions energy: -439.647 where: short stacking energy: -175.747 Base-Backbone interact. energy: -0.000 local terms energy: -159.881912 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -589.551920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.551920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.769918 (E_RNA) where: Base-Base interactions energy: -435.752 where: short stacking energy: -166.834 Base-Backbone interact. energy: -0.045 local terms energy: -153.972194 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -47.706 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: 5 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -585.738840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.738840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.802795 (E_RNA) where: Base-Base interactions energy: -433.807 where: short stacking energy: -167.450 Base-Backbone interact. energy: -0.002 local terms energy: -151.993991 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -51.534 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -577.287007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.287007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.619503 (E_RNA) where: Base-Base interactions energy: -426.929 where: short stacking energy: -162.217 Base-Backbone interact. energy: -0.001 local terms energy: -152.936949 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.248 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -575.021943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.021943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.366970 (E_RNA) where: Base-Base interactions energy: -426.083 where: short stacking energy: -162.505 Base-Backbone interact. energy: -0.124 local terms energy: -149.160307 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -24.627 flat angles P-C4'-P energy: -27.423 tors. eta vs tors. theta energy: -49.440 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: 8, replica: 9 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -553.846197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.846197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.914842 (E_RNA) where: Base-Base interactions energy: -410.902 where: short stacking energy: -151.617 Base-Backbone interact. energy: -0.009 local terms energy: -143.004303 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -498.282476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.282476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.151501 (E_RNA) where: Base-Base interactions energy: -374.502 where: short stacking energy: -131.468 Base-Backbone interact. energy: 1.011 local terms energy: -127.660727 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -37.479 Dist. restrs. and SS energy: 2.869 (S_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: 270 Temperature: 1.350000 Total energy: -455.436000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.436000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.007739 (E_RNA) where: Base-Base interactions energy: -338.806 where: short stacking energy: -129.982 Base-Backbone interact. energy: 3.147 local terms energy: -125.348875 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -10.936 tors. eta vs tors. theta energy: -35.713 Dist. restrs. and SS energy: 5.572 (S_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: 271 Temperature: 0.900000 Total energy: -611.375069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.375069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.482056 (E_RNA) where: Base-Base interactions energy: -443.163 where: short stacking energy: -171.410 Base-Backbone interact. energy: -0.042 local terms energy: -168.276472 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -51.245 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: 2, replica: 4 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -601.900665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.900665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.197810 (E_RNA) where: Base-Base interactions energy: -435.250 where: short stacking energy: -169.018 Base-Backbone interact. energy: -0.003 local terms energy: -166.944692 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -595.024176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.024176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.319163 (E_RNA) where: Base-Base interactions energy: -437.911 where: short stacking energy: -167.700 Base-Backbone interact. energy: -0.001 local terms energy: -157.407364 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -50.613 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: 5 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -583.435000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.435000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.716846 (E_RNA) where: Base-Base interactions energy: -428.773 where: short stacking energy: -164.852 Base-Backbone interact. energy: -0.001 local terms energy: -154.942965 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -572.662164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.662164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.941295 (E_RNA) where: Base-Base interactions energy: -426.701 where: short stacking energy: -162.117 Base-Backbone interact. energy: -0.012 local terms energy: -146.228625 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -49.013 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: 2 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -573.474341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.474341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.078277 (E_RNA) where: Base-Base interactions energy: -425.592 where: short stacking energy: -168.971 Base-Backbone interact. energy: -0.001 local terms energy: -149.823739 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.339 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -565.190197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.190197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.846560 (E_RNA) where: Base-Base interactions energy: -414.512 where: short stacking energy: -154.258 Base-Backbone interact. energy: -0.001 local terms energy: -151.333481 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -49.819 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -560.408302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.408302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.911243 (E_RNA) where: Base-Base interactions energy: -416.051 where: short stacking energy: -161.653 Base-Backbone interact. energy: -0.001 local terms energy: -144.859798 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -47.566 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: 1 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -497.701102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.701102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.109136 (E_RNA) where: Base-Base interactions energy: -374.713 where: short stacking energy: -135.925 Base-Backbone interact. energy: -0.200 local terms energy: -126.196438 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -36.085 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: 10, replica: 10 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -463.503600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.503600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.301067 (E_RNA) where: Base-Base interactions energy: -351.641 where: short stacking energy: -131.133 Base-Backbone interact. energy: 1.910 local terms energy: -119.570131 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -22.494 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -32.634 Dist. restrs. and SS energy: 5.797 (S_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: 272 Temperature: 0.900000 Total energy: -606.881821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.881821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.337624 (E_RNA) where: Base-Base interactions energy: -442.007 where: short stacking energy: -169.572 Base-Backbone interact. energy: -0.001 local terms energy: -165.329264 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -31.561 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -49.514 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: 3 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -589.974182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.974182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.167802 (E_RNA) where: Base-Base interactions energy: -430.550 where: short stacking energy: -164.547 Base-Backbone interact. energy: 0.733 local terms energy: -160.350478 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -48.520 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: 5 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -589.224267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.224267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.607469 (E_RNA) where: Base-Base interactions energy: -430.883 where: short stacking energy: -168.947 Base-Backbone interact. energy: -0.000 local terms energy: -158.723920 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -28.105 tors. eta vs tors. theta energy: -47.126 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -601.380073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.380073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.802676 (E_RNA) where: Base-Base interactions energy: -439.408 where: short stacking energy: -173.346 Base-Backbone interact. energy: -0.009 local terms energy: -162.385701 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -52.769 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: 2 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -579.435971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.435971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.103166 (E_RNA) where: Base-Base interactions energy: -433.262 where: short stacking energy: -167.136 Base-Backbone interact. energy: 0.204 local terms energy: -150.256279 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.212 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -579.332684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.332684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.949154 (E_RNA) where: Base-Base interactions energy: -427.256 where: short stacking energy: -165.240 Base-Backbone interact. energy: -0.212 local terms energy: -152.481163 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -49.281 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -554.230964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.230964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.544815 (E_RNA) where: Base-Base interactions energy: -427.304 where: short stacking energy: -168.809 Base-Backbone interact. energy: -0.007 local terms energy: -127.234398 where: bonds (distance) C4'-P energy: -12.363 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -17.660 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -49.061 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: 8 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -561.793869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.793869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.026028 (E_RNA) where: Base-Base interactions energy: -415.545 where: short stacking energy: -163.605 Base-Backbone interact. energy: -0.003 local terms energy: -146.478400 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -46.935 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: 9, replica: 10 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -492.751268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.751268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.274252 (E_RNA) where: Base-Base interactions energy: -375.514 where: short stacking energy: -137.653 Base-Backbone interact. energy: -0.273 local terms energy: -118.487300 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -9.474 tors. eta vs tors. theta energy: -35.999 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -501.572899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.572899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.063718 (E_RNA) where: Base-Base interactions energy: -375.608 where: short stacking energy: -137.415 Base-Backbone interact. energy: 6.864 local terms energy: -136.319617 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -37.529 Dist. restrs. and SS energy: 3.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -606.939963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.939963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.427785 (E_RNA) where: Base-Base interactions energy: -438.742 where: short stacking energy: -171.190 Base-Backbone interact. energy: -0.001 local terms energy: -168.684583 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -53.033 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: 2, replica: 5 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -597.844639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.844639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.382518 (E_RNA) where: Base-Base interactions energy: -431.535 where: short stacking energy: -168.330 Base-Backbone interact. energy: -0.124 local terms energy: -166.724366 where: bonds (distance) C4'-P energy: -31.395 bonds (distance) P-C4' energy: -33.154 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -592.712955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.712955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.961188 (E_RNA) where: Base-Base interactions energy: -433.113 where: short stacking energy: -167.218 Base-Backbone interact. energy: -0.001 local terms energy: -159.847273 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -581.086785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.086785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.418828 (E_RNA) where: Base-Base interactions energy: -425.219 where: short stacking energy: -166.286 Base-Backbone interact. energy: -0.001 local terms energy: -156.198247 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -49.919 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: 5, replica: 7 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -578.481649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.481649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.741453 (E_RNA) where: Base-Base interactions energy: -421.588 where: short stacking energy: -159.772 Base-Backbone interact. energy: -0.001 local terms energy: -157.706852 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -50.072 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -567.419819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.419819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.862221 (E_RNA) where: Base-Base interactions energy: -415.626 where: short stacking energy: -162.878 Base-Backbone interact. energy: -0.001 local terms energy: -152.235216 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -51.556 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: 7, replica: 6 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -576.973127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.973127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.350388 (E_RNA) where: Base-Base interactions energy: -427.480 where: short stacking energy: -166.910 Base-Backbone interact. energy: -0.003 local terms energy: -149.866874 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -32.664 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -47.685 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: 8, replica: 8 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -550.392717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.392717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.603058 (E_RNA) where: Base-Base interactions energy: -416.612 where: short stacking energy: -156.575 Base-Backbone interact. energy: -0.001 local terms energy: -133.989880 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -44.470 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: 9, replica: 10 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -494.240933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.240933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.838513 (E_RNA) where: Base-Base interactions energy: -368.318 where: short stacking energy: -131.127 Base-Backbone interact. energy: 5.245 local terms energy: -132.765230 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -43.177 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: 10, replica: 1 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -484.952555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.952555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.776095 (E_RNA) where: Base-Base interactions energy: -371.075 where: short stacking energy: -143.041 Base-Backbone interact. energy: -0.005 local terms energy: -115.695554 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -36.668 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: 1, replica: 5 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -604.333948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.333948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.622274 (E_RNA) where: Base-Base interactions energy: -441.916 where: short stacking energy: -171.061 Base-Backbone interact. energy: -0.395 local terms energy: -162.310496 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -600.322517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.322517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.764624 (E_RNA) where: Base-Base interactions energy: -430.246 where: short stacking energy: -164.390 Base-Backbone interact. energy: -0.006 local terms energy: -170.512325 where: bonds (distance) C4'-P energy: -31.423 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -50.540 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: 3, replica: 2 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -599.481338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.481338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.078620 (E_RNA) where: Base-Base interactions energy: -434.692 where: short stacking energy: -167.166 Base-Backbone interact. energy: -0.239 local terms energy: -165.445636 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -51.965 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -577.240551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.240551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.444332 (E_RNA) where: Base-Base interactions energy: -427.329 where: short stacking energy: -165.506 Base-Backbone interact. energy: -0.001 local terms energy: -150.113901 where: bonds (distance) C4'-P energy: -31.894 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -48.196 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: 5, replica: 9 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -582.413687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.413687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.226927 (E_RNA) where: Base-Base interactions energy: -413.341 where: short stacking energy: -156.054 Base-Backbone interact. energy: -0.042 local terms energy: -169.844365 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -34.662 flat angles C4'-P-C4' energy: -36.794 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -51.264 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: 7 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -576.267681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.267681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.605291 (E_RNA) where: Base-Base interactions energy: -418.064 where: short stacking energy: -159.816 Base-Backbone interact. energy: -0.374 local terms energy: -158.167611 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -48.389 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: 6 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -573.934836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.934836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.059944 (E_RNA) where: Base-Base interactions energy: -430.041 where: short stacking energy: -166.314 Base-Backbone interact. energy: -0.004 local terms energy: -145.015605 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -19.313 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -48.441 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -550.797580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.797580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.976427 (E_RNA) where: Base-Base interactions energy: -404.585 where: short stacking energy: -155.564 Base-Backbone interact. energy: -0.074 local terms energy: -146.317552 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -50.227 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: 9, replica: 1 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -500.555378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.555378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.805064 (E_RNA) where: Base-Base interactions energy: -369.463 where: short stacking energy: -137.503 Base-Backbone interact. energy: 1.373 local terms energy: -133.715461 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -37.709 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: 10, replica: 10 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -475.163400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.163400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.977659 (E_RNA) where: Base-Base interactions energy: -357.556 where: short stacking energy: -131.675 Base-Backbone interact. energy: -1.013 local terms energy: -119.408549 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -35.414 Dist. restrs. and SS energy: 2.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -609.494541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.494541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.809240 (E_RNA) where: Base-Base interactions energy: -438.777 where: short stacking energy: -170.646 Base-Backbone interact. energy: -0.026 local terms energy: -171.005991 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -34.396 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -51.600 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: 4 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -599.105800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.105800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.168440 (E_RNA) where: Base-Base interactions energy: -432.920 where: short stacking energy: -168.591 Base-Backbone interact. energy: -0.001 local terms energy: -166.246761 where: bonds (distance) C4'-P energy: -30.976 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -51.336 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -596.957783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.957783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.290348 (E_RNA) where: Base-Base interactions energy: -435.322 where: short stacking energy: -165.566 Base-Backbone interact. energy: -0.002 local terms energy: -161.965861 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -50.871 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: 4, replica: 3 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -580.060018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.060018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.447803 (E_RNA) where: Base-Base interactions energy: -429.061 where: short stacking energy: -166.039 Base-Backbone interact. energy: -0.047 local terms energy: -151.340278 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -49.855 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: 9 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -572.920775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.920775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.139067 (E_RNA) where: Base-Base interactions energy: -431.996 where: short stacking energy: -167.029 Base-Backbone interact. energy: -0.218 local terms energy: -140.925698 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -46.078 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: 6 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -580.871040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.871040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.320046 (E_RNA) where: Base-Base interactions energy: -424.399 where: short stacking energy: -165.798 Base-Backbone interact. energy: -0.123 local terms energy: -156.797715 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -35.579 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -50.288 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: 7, replica: 7 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -574.145247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.145247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.872383 (E_RNA) where: Base-Base interactions energy: -420.652 where: short stacking energy: -159.318 Base-Backbone interact. energy: -0.048 local terms energy: -154.171702 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -50.514 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: 8, replica: 8 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -566.416468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.416468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.782980 (E_RNA) where: Base-Base interactions energy: -425.785 where: short stacking energy: -164.448 Base-Backbone interact. energy: -0.291 local terms energy: -142.106854 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.399 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -498.657937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.657937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.256636 (E_RNA) where: Base-Base interactions energy: -368.907 where: short stacking energy: -138.991 Base-Backbone interact. energy: -0.133 local terms energy: -131.217071 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -38.169 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: 10, replica: 10 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -461.050413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.050413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.842979 (E_RNA) where: Base-Base interactions energy: -341.802 where: short stacking energy: -125.743 Base-Backbone interact. energy: -0.377 local terms energy: -126.664102 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -21.733 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -38.254 Dist. restrs. and SS energy: 7.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -605.465521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.465521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.582052 (E_RNA) where: Base-Base interactions energy: -441.193 where: short stacking energy: -169.666 Base-Backbone interact. energy: -0.002 local terms energy: -164.386947 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -48.822 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: 4 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -602.368146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.368146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.598772 (E_RNA) where: Base-Base interactions energy: -440.076 where: short stacking energy: -169.631 Base-Backbone interact. energy: -0.412 local terms energy: -162.110686 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -35.919 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -50.652 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: 2 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -592.575253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.575253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.753308 (E_RNA) where: Base-Base interactions energy: -429.715 where: short stacking energy: -169.215 Base-Backbone interact. energy: -0.042 local terms energy: -162.996131 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -50.689 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -578.643315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.643315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.051022 (E_RNA) where: Base-Base interactions energy: -425.280 where: short stacking energy: -164.166 Base-Backbone interact. energy: -0.004 local terms energy: -153.767437 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -47.173 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: 276 Temperature: 1.100000 Total energy: -580.870357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.870357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.590863 (E_RNA) where: Base-Base interactions energy: -423.481 where: short stacking energy: -162.864 Base-Backbone interact. energy: -0.002 local terms energy: -158.108671 where: bonds (distance) C4'-P energy: -30.339 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -579.121108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.121108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.517240 (E_RNA) where: Base-Base interactions energy: -428.495 where: short stacking energy: -164.633 Base-Backbone interact. energy: -0.002 local terms energy: -151.019947 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -30.828 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -47.882 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: 8 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -559.220177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.220177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.366239 (E_RNA) where: Base-Base interactions energy: -418.101 where: short stacking energy: -155.772 Base-Backbone interact. energy: -0.216 local terms energy: -141.049280 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -48.609 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: 8, replica: 7 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -569.767067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.767067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.518063 (E_RNA) where: Base-Base interactions energy: -421.829 where: short stacking energy: -165.930 Base-Backbone interact. energy: -0.005 local terms energy: -148.946020 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -17.071 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -48.493 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -483.222659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.222659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.867798 (E_RNA) where: Base-Base interactions energy: -369.451 where: short stacking energy: -131.542 Base-Backbone interact. energy: -0.407 local terms energy: -116.009986 where: bonds (distance) C4'-P energy: -14.711 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -21.321 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -37.307 Dist. restrs. and SS energy: 2.645 (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: 10 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -454.107314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.107314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.308339 (E_RNA) where: Base-Base interactions energy: -329.413 where: short stacking energy: -124.170 Base-Backbone interact. energy: -0.929 local terms energy: -127.966782 where: bonds (distance) C4'-P energy: -15.905 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -34.164 Dist. restrs. and SS energy: 4.201 (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: 5 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -606.998961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.998961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.404920 (E_RNA) where: Base-Base interactions energy: -442.364 where: short stacking energy: -175.569 Base-Backbone interact. energy: -0.005 local terms energy: -165.035832 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -53.080 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -603.514861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.514861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.721476 (E_RNA) where: Base-Base interactions energy: -441.749 where: short stacking energy: -169.798 Base-Backbone interact. energy: -0.002 local terms energy: -162.365572 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -595.204417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.204417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.490615 (E_RNA) where: Base-Base interactions energy: -441.858 where: short stacking energy: -172.551 Base-Backbone interact. energy: -0.003 local terms energy: -153.629906 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -591.061699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.061699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.219390 (E_RNA) where: Base-Base interactions energy: -438.172 where: short stacking energy: -168.063 Base-Backbone interact. energy: -0.013 local terms energy: -153.034143 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -582.470968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.470968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.943670 (E_RNA) where: Base-Base interactions energy: -420.582 where: short stacking energy: -166.322 Base-Backbone interact. energy: -0.749 local terms energy: -161.612901 where: bonds (distance) C4'-P energy: -31.632 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -575.791067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.791067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.240267 (E_RNA) where: Base-Base interactions energy: -429.056 where: short stacking energy: -164.212 Base-Backbone interact. energy: -0.001 local terms energy: -147.183111 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -49.171 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: 7, replica: 8 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -563.424614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.424614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.568115 (E_RNA) where: Base-Base interactions energy: -424.076 where: short stacking energy: -162.359 Base-Backbone interact. energy: -0.002 local terms energy: -139.490424 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -48.646 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: 8, replica: 1 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -502.038600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.038600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.200101 (E_RNA) where: Base-Base interactions energy: -372.014 where: short stacking energy: -134.782 Base-Backbone interact. energy: -0.251 local terms energy: -131.935869 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -35.529 Dist. restrs. and SS energy: 2.162 (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: 7 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -549.792832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.792832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.667838 (E_RNA) where: Base-Base interactions energy: -408.288 where: short stacking energy: -163.394 Base-Backbone interact. energy: -0.280 local terms energy: -144.136216 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.037 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -476.305998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.305998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.313561 (E_RNA) where: Base-Base interactions energy: -358.859 where: short stacking energy: -130.383 Base-Backbone interact. energy: 1.730 local terms energy: -129.185504 where: bonds (distance) C4'-P energy: -30.921 bonds (distance) P-C4' energy: -17.303 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -36.438 Dist. restrs. and SS energy: 10.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -608.800646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.800646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.139664 (E_RNA) where: Base-Base interactions energy: -443.849 where: short stacking energy: -174.147 Base-Backbone interact. energy: -0.001 local terms energy: -165.289408 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -51.411 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: 2 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -596.384173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.384173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.442987 (E_RNA) where: Base-Base interactions energy: -437.820 where: short stacking energy: -166.299 Base-Backbone interact. energy: -0.000 local terms energy: -159.153148 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -46.267 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -602.441337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.441337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.623635 (E_RNA) where: Base-Base interactions energy: -443.282 where: short stacking energy: -175.754 Base-Backbone interact. energy: -0.002 local terms energy: -159.340091 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -51.539 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: 4, replica: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -578.880399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.880399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.207007 (E_RNA) where: Base-Base interactions energy: -426.696 where: short stacking energy: -158.190 Base-Backbone interact. energy: -0.000 local terms energy: -152.510668 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -48.160 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: 3 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -583.346884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.346884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.591867 (E_RNA) where: Base-Base interactions energy: -428.436 where: short stacking energy: -162.509 Base-Backbone interact. energy: -0.007 local terms energy: -155.147979 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -50.032 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: 6, replica: 9 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -579.227086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.227086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.535196 (E_RNA) where: Base-Base interactions energy: -424.020 where: short stacking energy: -159.789 Base-Backbone interact. energy: -0.179 local terms energy: -155.335860 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -49.513 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: 7, replica: 8 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -564.892861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.892861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.099277 (E_RNA) where: Base-Base interactions energy: -418.213 where: short stacking energy: -155.948 Base-Backbone interact. energy: -0.002 local terms energy: -146.883718 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -48.507 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: 8, replica: 1 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -492.452530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.452530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.831033 (E_RNA) where: Base-Base interactions energy: -376.549 where: short stacking energy: -144.997 Base-Backbone interact. energy: -0.497 local terms energy: -116.784872 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -35.031 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: 9, replica: 7 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -540.287359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.287359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.758461 (E_RNA) where: Base-Base interactions energy: -397.602 where: short stacking energy: -147.106 Base-Backbone interact. energy: -0.007 local terms energy: -143.149596 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -47.557 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: 10, replica: 10 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -485.643283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.643283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.305247 (E_RNA) where: Base-Base interactions energy: -366.378 where: short stacking energy: -128.945 Base-Backbone interact. energy: -0.545 local terms energy: -121.382318 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -10.264 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -37.608 Dist. restrs. and SS energy: 2.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -604.270283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.270283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.626681 (E_RNA) where: Base-Base interactions energy: -439.566 where: short stacking energy: -173.797 Base-Backbone interact. energy: -0.000 local terms energy: -165.060719 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -51.656 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -603.663323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.663323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.915694 (E_RNA) where: Base-Base interactions energy: -442.317 where: short stacking energy: -172.646 Base-Backbone interact. energy: -0.002 local terms energy: -161.596675 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -51.183 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: 2 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -593.957523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.957523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.224975 (E_RNA) where: Base-Base interactions energy: -439.377 where: short stacking energy: -167.358 Base-Backbone interact. energy: -0.003 local terms energy: -154.845188 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -50.087 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: 6 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -589.994651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.994651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.401870 (E_RNA) where: Base-Base interactions energy: -429.919 where: short stacking energy: -160.361 Base-Backbone interact. energy: -0.123 local terms energy: -160.360281 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -51.215 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: 5, replica: 3 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -587.336555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.336555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.719176 (E_RNA) where: Base-Base interactions energy: -437.719 where: short stacking energy: -168.014 Base-Backbone interact. energy: -0.001 local terms energy: -149.998891 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -49.231 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: 9 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -575.470456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.470456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.645592 (E_RNA) where: Base-Base interactions energy: -417.944 where: short stacking energy: -154.318 Base-Backbone interact. energy: -0.000 local terms energy: -157.701611 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -48.960 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -553.641146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.641146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.085961 (E_RNA) where: Base-Base interactions energy: -414.003 where: short stacking energy: -157.530 Base-Backbone interact. energy: -0.001 local terms energy: -140.082368 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -46.063 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -552.266732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.266732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.096306 (E_RNA) where: Base-Base interactions energy: -399.945 where: short stacking energy: -150.430 Base-Backbone interact. energy: -0.003 local terms energy: -153.147707 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -48.877 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: 9, replica: 1 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -499.903736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.903736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.219605 (E_RNA) where: Base-Base interactions energy: -379.713 where: short stacking energy: -138.313 Base-Backbone interact. energy: 4.094 local terms energy: -125.600555 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -20.071 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -39.236 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -473.576161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.576161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.166896 (E_RNA) where: Base-Base interactions energy: -351.234 where: short stacking energy: -131.178 Base-Backbone interact. energy: -0.145 local terms energy: -126.787892 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -36.048 Dist. restrs. and SS energy: 4.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -610.648404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.648404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.821386 (E_RNA) where: Base-Base interactions energy: -447.335 where: short stacking energy: -174.689 Base-Backbone interact. energy: -0.001 local terms energy: -163.485016 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -34.717 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -51.597 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: 4 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -598.827046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.827046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.910494 (E_RNA) where: Base-Base interactions energy: -433.993 where: short stacking energy: -168.810 Base-Backbone interact. energy: -0.002 local terms energy: -164.915907 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -51.284 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -590.450761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.450761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.780482 (E_RNA) where: Base-Base interactions energy: -431.438 where: short stacking energy: -165.821 Base-Backbone interact. energy: -0.001 local terms energy: -159.425615 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -34.538 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -594.047868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.047868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.462662 (E_RNA) where: Base-Base interactions energy: -432.166 where: short stacking energy: -165.327 Base-Backbone interact. energy: -0.002 local terms energy: -162.294105 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -578.420875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.420875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.560445 (E_RNA) where: Base-Base interactions energy: -431.376 where: short stacking energy: -161.685 Base-Backbone interact. energy: -0.045 local terms energy: -147.139936 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -49.420 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: 6, replica: 3 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -572.756333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.756333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.244173 (E_RNA) where: Base-Base interactions energy: -427.100 where: short stacking energy: -165.310 Base-Backbone interact. energy: -0.042 local terms energy: -146.102882 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -51.416 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: 7, replica: 8 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -559.520354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.520354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.047896 (E_RNA) where: Base-Base interactions energy: -418.629 where: short stacking energy: -158.090 Base-Backbone interact. energy: -0.003 local terms energy: -141.415579 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -49.004 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: 8, replica: 7 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -533.756800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.756800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.093492 (E_RNA) where: Base-Base interactions energy: -397.957 where: short stacking energy: -147.502 Base-Backbone interact. energy: 1.084 local terms energy: -137.220193 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -46.356 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: 9, replica: 10 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -483.345732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.345732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.267779 (E_RNA) where: Base-Base interactions energy: -360.553 where: short stacking energy: -136.143 Base-Backbone interact. energy: 0.432 local terms energy: -124.146558 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -40.683 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: 10, replica: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -487.803622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.803622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.889733 (E_RNA) where: Base-Base interactions energy: -365.840 where: short stacking energy: -130.302 Base-Backbone interact. energy: 3.803 local terms energy: -128.853167 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -36.612 Dist. restrs. and SS energy: 3.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -619.930950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.930950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.066018 (E_RNA) where: Base-Base interactions energy: -451.557 where: short stacking energy: -177.335 Base-Backbone interact. energy: -0.398 local terms energy: -168.110757 where: bonds (distance) C4'-P energy: -29.751 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -49.711 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: 6 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -610.594514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.594514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.698983 (E_RNA) where: Base-Base interactions energy: -438.057 where: short stacking energy: -167.427 Base-Backbone interact. energy: -0.004 local terms energy: -172.703986 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -35.458 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -52.155 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -591.478658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.478658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.563702 (E_RNA) where: Base-Base interactions energy: -440.603 where: short stacking energy: -167.510 Base-Backbone interact. energy: -0.122 local terms energy: -150.838351 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -49.744 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: 4, replica: 2 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -592.726287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.726287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.420639 (E_RNA) where: Base-Base interactions energy: -432.437 where: short stacking energy: -166.543 Base-Backbone interact. energy: -0.000 local terms energy: -160.983744 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -31.723 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -50.362 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: 5, replica: 9 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -572.537442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.537442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.000331 (E_RNA) where: Base-Base interactions energy: -424.538 where: short stacking energy: -164.256 Base-Backbone interact. energy: -0.004 local terms energy: -148.458102 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -47.120 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -563.565428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.565428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.870416 (E_RNA) where: Base-Base interactions energy: -412.954 where: short stacking energy: -160.892 Base-Backbone interact. energy: -0.001 local terms energy: -150.915541 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -45.901 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -553.459211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.459211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.964052 (E_RNA) where: Base-Base interactions energy: -406.355 where: short stacking energy: -153.981 Base-Backbone interact. energy: -0.000 local terms energy: -147.608750 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -48.951 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: 8, replica: 7 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -547.234782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.234782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.036419 (E_RNA) where: Base-Base interactions energy: -398.143 where: short stacking energy: -151.685 Base-Backbone interact. energy: -0.000 local terms energy: -149.892642 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -48.617 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: 9, replica: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -479.687085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.687085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.338312 (E_RNA) where: Base-Base interactions energy: -366.609 where: short stacking energy: -131.862 Base-Backbone interact. energy: 0.677 local terms energy: -117.406598 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -15.779 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -37.578 Dist. restrs. and SS energy: 3.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -485.388498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.388498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.405283 (E_RNA) where: Base-Base interactions energy: -371.723 where: short stacking energy: -142.662 Base-Backbone interact. energy: -0.930 local terms energy: -118.751724 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -19.050 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -35.348 Dist. restrs. and SS energy: 6.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -605.058693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.058693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.961275 (E_RNA) where: Base-Base interactions energy: -430.510 where: short stacking energy: -166.816 Base-Backbone interact. energy: -0.003 local terms energy: -175.448705 where: bonds (distance) C4'-P energy: -34.014 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -34.328 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -51.355 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: 2, replica: 5 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -603.035443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.035443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.211246 (E_RNA) where: Base-Base interactions energy: -439.025 where: short stacking energy: -167.393 Base-Backbone interact. energy: 0.143 local terms energy: -164.328903 where: bonds (distance) C4'-P energy: -30.823 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -36.019 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -49.487 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: 2 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -603.506617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.506617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.526653 (E_RNA) where: Base-Base interactions energy: -443.975 where: short stacking energy: -175.346 Base-Backbone interact. energy: -0.001 local terms energy: -159.550365 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -33.868 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -51.039 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -589.565435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.565435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.652373 (E_RNA) where: Base-Base interactions energy: -424.919 where: short stacking energy: -159.740 Base-Backbone interact. energy: -0.001 local terms energy: -164.826056 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -577.734267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.734267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.111552 (E_RNA) where: Base-Base interactions energy: -425.011 where: short stacking energy: -167.465 Base-Backbone interact. energy: -0.042 local terms energy: -153.059043 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -47.922 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: 9 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -572.135805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.135805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.454903 (E_RNA) where: Base-Base interactions energy: -435.707 where: short stacking energy: -167.027 Base-Backbone interact. energy: -0.001 local terms energy: -136.746299 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -48.652 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: 3 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -562.445058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.445058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.980604 (E_RNA) where: Base-Base interactions energy: -412.608 where: short stacking energy: -154.119 Base-Backbone interact. energy: -0.002 local terms energy: -150.371193 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -48.751 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: 7 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -546.096739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.096739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.082954 (E_RNA) where: Base-Base interactions energy: -412.114 where: short stacking energy: -161.340 Base-Backbone interact. energy: -0.001 local terms energy: -134.967552 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -48.480 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: 9, replica: 1 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -494.360150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.360150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.482759 (E_RNA) where: Base-Base interactions energy: -371.394 where: short stacking energy: -142.226 Base-Backbone interact. energy: -0.283 local terms energy: -127.805778 where: bonds (distance) C4'-P energy: -15.296 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -39.932 Dist. restrs. and SS energy: 5.123 (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: 10 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -479.762811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.762811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.281121 (E_RNA) where: Base-Base interactions energy: -359.261 where: short stacking energy: -129.356 Base-Backbone interact. energy: 0.531 local terms energy: -125.551768 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -23.532 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -37.490 Dist. restrs. and SS energy: 4.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -604.547938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.547938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.793826 (E_RNA) where: Base-Base interactions energy: -438.767 where: short stacking energy: -169.689 Base-Backbone interact. energy: -0.004 local terms energy: -166.496780 where: bonds (distance) C4'-P energy: -33.410 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -606.001528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.001528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.111593 (E_RNA) where: Base-Base interactions energy: -434.542 where: short stacking energy: -171.349 Base-Backbone interact. energy: -0.044 local terms energy: -171.526281 where: bonds (distance) C4'-P energy: -32.471 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -52.677 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -591.631842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.631842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.826098 (E_RNA) where: Base-Base interactions energy: -435.828 where: short stacking energy: -168.977 Base-Backbone interact. energy: -0.001 local terms energy: -155.997666 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -26.700 tors. eta vs tors. theta energy: -47.881 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: 8 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -585.843926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.843926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.081227 (E_RNA) where: Base-Base interactions energy: -424.706 where: short stacking energy: -159.253 Base-Backbone interact. energy: -0.000 local terms energy: -161.375149 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -27.467 tors. eta vs tors. theta energy: -49.310 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: 5, replica: 4 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -586.138846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.138846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.492341 (E_RNA) where: Base-Base interactions energy: -429.079 where: short stacking energy: -167.883 Base-Backbone interact. energy: -0.158 local terms energy: -157.255604 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -47.955 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: 3 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -559.946311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.946311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.410915 (E_RNA) where: Base-Base interactions energy: -401.796 where: short stacking energy: -149.146 Base-Backbone interact. energy: -0.004 local terms energy: -158.610937 where: bonds (distance) C4'-P energy: -32.278 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -48.714 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: 7, replica: 9 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -573.993919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.993919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.305770 (E_RNA) where: Base-Base interactions energy: -423.899 where: short stacking energy: -161.323 Base-Backbone interact. energy: -0.003 local terms energy: -150.404332 where: bonds (distance) C4'-P energy: -29.963 bonds (distance) P-C4' energy: -18.656 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -49.450 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: 8, replica: 7 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -551.576875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.576875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.801081 (E_RNA) where: Base-Base interactions energy: -416.707 where: short stacking energy: -157.008 Base-Backbone interact. energy: -0.043 local terms energy: -135.051486 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -49.908 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: 9, replica: 1 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -474.552711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.552711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.612437 (E_RNA) where: Base-Base interactions energy: -356.481 where: short stacking energy: -132.601 Base-Backbone interact. energy: 1.649 local terms energy: -125.779842 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -38.710 Dist. restrs. and SS energy: 6.060 (S_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: 283 Temperature: 1.350000 Total energy: -475.635387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.635387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.372996 (E_RNA) where: Base-Base interactions energy: -352.393 where: short stacking energy: -135.325 Base-Backbone interact. energy: 0.097 local terms energy: -125.076640 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -36.284 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: 5 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -611.119605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.119605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.291587 (E_RNA) where: Base-Base interactions energy: -435.541 where: short stacking energy: -169.553 Base-Backbone interact. energy: -0.002 local terms energy: -175.749169 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -36.166 flat angles P-C4'-P energy: -29.970 tors. eta vs tors. theta energy: -51.045 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: 6 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -601.671282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.671282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.950154 (E_RNA) where: Base-Base interactions energy: -441.931 where: short stacking energy: -173.538 Base-Backbone interact. energy: -0.000 local terms energy: -160.184336 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -597.056850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.056850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.196964 (E_RNA) where: Base-Base interactions energy: -436.045 where: short stacking energy: -169.114 Base-Backbone interact. energy: -0.004 local terms energy: -161.147322 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -48.995 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: 2 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -580.982659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.982659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.268127 (E_RNA) where: Base-Base interactions energy: -431.625 where: short stacking energy: -166.406 Base-Backbone interact. energy: -0.177 local terms energy: -152.822776 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -47.819 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.357 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -577.589182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.589182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.112010 (E_RNA) where: Base-Base interactions energy: -423.465 where: short stacking energy: -162.071 Base-Backbone interact. energy: -0.000 local terms energy: -154.646982 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -47.342 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: 3 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -555.081703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.081703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.811312 (E_RNA) where: Base-Base interactions energy: -414.703 where: short stacking energy: -156.969 Base-Backbone interact. energy: -0.052 local terms energy: -141.055594 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -45.229 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: 9 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -561.362936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.362936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.675382 (E_RNA) where: Base-Base interactions energy: -420.449 where: short stacking energy: -158.837 Base-Backbone interact. energy: -0.003 local terms energy: -141.223401 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -47.468 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: 8, replica: 7 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -548.928331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.928331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.862287 (E_RNA) where: Base-Base interactions energy: -409.860 where: short stacking energy: -160.450 Base-Backbone interact. energy: -0.046 local terms energy: -139.956809 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -46.404 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: 9, replica: 10 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -495.401123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.401123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.857975 (E_RNA) where: Base-Base interactions energy: -371.164 where: short stacking energy: -138.687 Base-Backbone interact. energy: -1.149 local terms energy: -128.544996 where: bonds (distance) C4'-P energy: -13.372 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -38.345 Dist. restrs. and SS energy: 5.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -485.370798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.370798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.027661 (E_RNA) where: Base-Base interactions energy: -364.071 where: short stacking energy: -131.366 Base-Backbone interact. energy: -0.392 local terms energy: -121.564728 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -35.274 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: 1, replica: 5 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -605.977450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.977450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.378921 (E_RNA) where: Base-Base interactions energy: -443.688 where: short stacking energy: -172.170 Base-Backbone interact. energy: -0.001 local terms energy: -162.690031 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -50.170 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: 8 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -595.469078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.469078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.719274 (E_RNA) where: Base-Base interactions energy: -435.023 where: short stacking energy: -162.762 Base-Backbone interact. energy: -0.001 local terms energy: -160.694710 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -49.227 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: 6 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -588.511951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.511951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.949129 (E_RNA) where: Base-Base interactions energy: -423.017 where: short stacking energy: -165.429 Base-Backbone interact. energy: -0.186 local terms energy: -165.771362 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -34.982 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -589.296635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.296635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.386027 (E_RNA) where: Base-Base interactions energy: -430.429 where: short stacking energy: -166.704 Base-Backbone interact. energy: -0.001 local terms energy: -158.956438 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -47.829 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: 5, replica: 2 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -589.403432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.403432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.528581 (E_RNA) where: Base-Base interactions energy: -435.007 where: short stacking energy: -167.049 Base-Backbone interact. energy: -0.001 local terms energy: -154.521265 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -576.504942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.504942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.695213 (E_RNA) where: Base-Base interactions energy: -424.500 where: short stacking energy: -161.527 Base-Backbone interact. energy: 1.172 local terms energy: -153.367438 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -51.357 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: 7, replica: 9 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -581.338769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.338769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.770353 (E_RNA) where: Base-Base interactions energy: -421.480 where: short stacking energy: -166.884 Base-Backbone interact. energy: -0.001 local terms energy: -160.289879 where: bonds (distance) C4'-P energy: -30.998 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -539.028032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.028032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.623036 (E_RNA) where: Base-Base interactions energy: -412.832 where: short stacking energy: -160.913 Base-Backbone interact. energy: -0.001 local terms energy: -126.789835 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -45.376 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: 9, replica: 10 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -508.056135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.056135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.761059 (E_RNA) where: Base-Base interactions energy: -378.708 where: short stacking energy: -139.647 Base-Backbone interact. energy: -1.180 local terms energy: -128.873324 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -37.819 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: 10, replica: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -507.110568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.110568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.899074 (E_RNA) where: Base-Base interactions energy: -371.722 where: short stacking energy: -137.866 Base-Backbone interact. energy: -1.278 local terms energy: -137.898539 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -36.382 Dist. restrs. and SS energy: 3.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -612.960736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.960736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.302397 (E_RNA) where: Base-Base interactions energy: -441.117 where: short stacking energy: -173.511 Base-Backbone interact. energy: -0.001 local terms energy: -172.184646 where: bonds (distance) C4'-P energy: -31.093 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -35.948 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -51.993 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: 8 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -599.808756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.808756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.952776 (E_RNA) where: Base-Base interactions energy: -436.694 where: short stacking energy: -169.669 Base-Backbone interact. energy: -0.787 local terms energy: -162.472149 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -31.209 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -49.332 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: 4 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -584.285253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.285253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.476733 (E_RNA) where: Base-Base interactions energy: -430.657 where: short stacking energy: -167.294 Base-Backbone interact. energy: -0.001 local terms energy: -153.999496 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -578.584897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.584897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.770902 (E_RNA) where: Base-Base interactions energy: -428.298 where: short stacking energy: -163.776 Base-Backbone interact. energy: -0.002 local terms energy: -150.470869 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -49.501 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: 3 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -570.124467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.124467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.804642 (E_RNA) where: Base-Base interactions energy: -415.397 where: short stacking energy: -163.061 Base-Backbone interact. energy: -0.181 local terms energy: -155.226529 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -46.795 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: 2 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -565.809873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.809873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.485135 (E_RNA) where: Base-Base interactions energy: -417.163 where: short stacking energy: -161.233 Base-Backbone interact. energy: -0.001 local terms energy: -149.320927 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -48.158 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -567.459741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.459741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.660863 (E_RNA) where: Base-Base interactions energy: -428.362 where: short stacking energy: -164.835 Base-Backbone interact. energy: -0.240 local terms energy: -139.059624 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -48.468 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: 8, replica: 7 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -544.915370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.915370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.665354 (E_RNA) where: Base-Base interactions energy: -406.759 where: short stacking energy: -154.160 Base-Backbone interact. energy: -0.013 local terms energy: -138.893596 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -46.487 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: 9, replica: 1 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -505.638877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.638877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.862562 (E_RNA) where: Base-Base interactions energy: -385.945 where: short stacking energy: -148.927 Base-Backbone interact. energy: -0.821 local terms energy: -122.096618 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -15.077 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -36.866 Dist. restrs. and SS energy: 3.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -481.118460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.118460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.568108 (E_RNA) where: Base-Base interactions energy: -357.304 where: short stacking energy: -123.110 Base-Backbone interact. energy: -0.072 local terms energy: -127.880566 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -34.749 Dist. restrs. and SS energy: 3.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -608.550695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.550695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.803036 (E_RNA) where: Base-Base interactions energy: -437.504 where: short stacking energy: -171.364 Base-Backbone interact. energy: -0.000 local terms energy: -171.298682 where: bonds (distance) C4'-P energy: -33.657 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -52.444 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: 4 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -593.528242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.528242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.904464 (E_RNA) where: Base-Base interactions energy: -435.097 where: short stacking energy: -169.397 Base-Backbone interact. energy: -0.289 local terms energy: -158.518696 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -48.442 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: 8 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -579.637494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.637494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.775714 (E_RNA) where: Base-Base interactions energy: -424.952 where: short stacking energy: -163.338 Base-Backbone interact. energy: -0.001 local terms energy: -154.822711 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -570.806529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.806529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.349386 (E_RNA) where: Base-Base interactions energy: -421.278 where: short stacking energy: -161.457 Base-Backbone interact. energy: -0.021 local terms energy: -150.406535 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -47.945 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -587.119424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.119424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.254640 (E_RNA) where: Base-Base interactions energy: -440.049 where: short stacking energy: -169.550 Base-Backbone interact. energy: -0.004 local terms energy: -147.201200 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -47.909 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: 6, replica: 9 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -574.451817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.451817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.189337 (E_RNA) where: Base-Base interactions energy: -424.934 where: short stacking energy: -162.833 Base-Backbone interact. energy: -0.003 local terms energy: -150.252013 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -48.309 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: 7, replica: 2 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -565.936958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.936958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.236599 (E_RNA) where: Base-Base interactions energy: -418.722 where: short stacking energy: -160.881 Base-Backbone interact. energy: -0.412 local terms energy: -147.102476 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -48.200 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: 8, replica: 7 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -546.640302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.640302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.863645 (E_RNA) where: Base-Base interactions energy: -414.105 where: short stacking energy: -153.459 Base-Backbone interact. energy: -0.406 local terms energy: -132.352097 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -47.646 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: 9, replica: 1 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -500.776221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.776221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.399898 (E_RNA) where: Base-Base interactions energy: -383.549 where: short stacking energy: -137.944 Base-Backbone interact. energy: -0.056 local terms energy: -119.795179 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -16.086 flat angles C4'-P-C4' energy: -21.748 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -39.249 Dist. restrs. and SS energy: 2.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -477.377704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.377704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.442377 (E_RNA) where: Base-Base interactions energy: -353.698 where: short stacking energy: -135.719 Base-Backbone interact. energy: 0.556 local terms energy: -127.300495 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -22.400 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -36.977 Dist. restrs. and SS energy: 3.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -601.129862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.129862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.617484 (E_RNA) where: Base-Base interactions energy: -435.576 where: short stacking energy: -169.150 Base-Backbone interact. energy: -0.004 local terms energy: -166.037866 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -49.989 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: 2, replica: 5 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -597.002290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.002290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.390493 (E_RNA) where: Base-Base interactions energy: -429.544 where: short stacking energy: -169.323 Base-Backbone interact. energy: -0.122 local terms energy: -167.724856 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -34.369 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -49.545 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: 3 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -585.905891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.905891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.126933 (E_RNA) where: Base-Base interactions energy: -435.860 where: short stacking energy: -164.345 Base-Backbone interact. energy: -0.041 local terms energy: -150.225371 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -583.881640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.881640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.084506 (E_RNA) where: Base-Base interactions energy: -435.705 where: short stacking energy: -170.885 Base-Backbone interact. energy: -0.289 local terms energy: -148.090211 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -49.142 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: 288 Temperature: 1.100000 Total energy: -583.826730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.826730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.891555 (E_RNA) where: Base-Base interactions energy: -416.095 where: short stacking energy: -163.604 Base-Backbone interact. energy: -0.005 local terms energy: -167.791919 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -32.249 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -50.595 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -581.296511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.296511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.557320 (E_RNA) where: Base-Base interactions energy: -424.095 where: short stacking energy: -157.313 Base-Backbone interact. energy: -0.014 local terms energy: -157.448393 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -50.826 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: 2 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -559.258984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.258984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.539279 (E_RNA) where: Base-Base interactions energy: -419.671 where: short stacking energy: -162.051 Base-Backbone interact. energy: -0.122 local terms energy: -139.746418 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -22.291 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -49.658 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: 8, replica: 7 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -557.612925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.612925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.968459 (E_RNA) where: Base-Base interactions energy: -408.889 where: short stacking energy: -159.040 Base-Backbone interact. energy: -0.001 local terms energy: -149.078525 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -48.226 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: 9, replica: 1 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -506.939435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.939435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.282469 (E_RNA) where: Base-Base interactions energy: -377.926 where: short stacking energy: -139.820 Base-Backbone interact. energy: 2.239 local terms energy: -131.594829 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -38.181 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: 10, replica: 10 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -474.187448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.187448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.364122 (E_RNA) where: Base-Base interactions energy: -344.744 where: short stacking energy: -134.587 Base-Backbone interact. energy: -0.835 local terms energy: -135.899459 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -37.484 Dist. restrs. and SS energy: 6.177 (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: 4 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -610.198387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.198387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.303621 (E_RNA) where: Base-Base interactions energy: -443.062 where: short stacking energy: -171.833 Base-Backbone interact. energy: -0.001 local terms energy: -167.240314 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -32.404 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -51.853 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: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -598.780430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.780430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.139037 (E_RNA) where: Base-Base interactions energy: -442.210 where: short stacking energy: -172.271 Base-Backbone interact. energy: -0.002 local terms energy: -156.926824 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -50.456 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -586.933687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.933687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.221456 (E_RNA) where: Base-Base interactions energy: -430.381 where: short stacking energy: -169.430 Base-Backbone interact. energy: -0.003 local terms energy: -156.837305 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -50.301 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -585.749832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.749832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.040192 (E_RNA) where: Base-Base interactions energy: -427.868 where: short stacking energy: -165.660 Base-Backbone interact. energy: -0.000 local terms energy: -158.172060 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -572.651462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.651462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.793971 (E_RNA) where: Base-Base interactions energy: -434.287 where: short stacking energy: -167.260 Base-Backbone interact. energy: -0.002 local terms energy: -139.686861 where: bonds (distance) C4'-P energy: -13.358 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.182 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -573.466537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.466537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.279182 (E_RNA) where: Base-Base interactions energy: -409.513 where: short stacking energy: -160.754 Base-Backbone interact. energy: -0.000 local terms energy: -164.765681 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -49.898 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: 7, replica: 2 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -568.883360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.883360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.217021 (E_RNA) where: Base-Base interactions energy: -417.243 where: short stacking energy: -162.357 Base-Backbone interact. energy: -0.005 local terms energy: -151.969354 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -49.038 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: 8, replica: 7 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -563.427135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.427135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.576964 (E_RNA) where: Base-Base interactions energy: -420.579 where: short stacking energy: -158.424 Base-Backbone interact. energy: -0.299 local terms energy: -142.698829 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -48.708 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: 9, replica: 1 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -508.466529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.466529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.124053 (E_RNA) where: Base-Base interactions energy: -382.097 where: short stacking energy: -134.955 Base-Backbone interact. energy: 2.245 local terms energy: -129.271804 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -40.480 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: 10, replica: 10 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -467.493802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.493802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.443451 (E_RNA) where: Base-Base interactions energy: -347.746 where: short stacking energy: -120.294 Base-Backbone interact. energy: 0.311 local terms energy: -121.361309 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -9.466 tors. eta vs tors. theta energy: -35.508 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -599.214450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.214450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.817642 (E_RNA) where: Base-Base interactions energy: -436.961 where: short stacking energy: -169.029 Base-Backbone interact. energy: -0.000 local terms energy: -162.856028 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -50.106 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: 5 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -595.774413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.774413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.954653 (E_RNA) where: Base-Base interactions energy: -436.987 where: short stacking energy: -167.496 Base-Backbone interact. energy: -0.001 local terms energy: -158.966646 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -27.889 tors. eta vs tors. theta energy: -47.664 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: 290 Temperature: 1.000000 Total energy: -589.322537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.322537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.461961 (E_RNA) where: Base-Base interactions energy: -437.310 where: short stacking energy: -171.203 Base-Backbone interact. energy: -0.239 local terms energy: -151.912581 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -51.540 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: 4, replica: 6 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -581.564975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.564975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.932112 (E_RNA) where: Base-Base interactions energy: -426.806 where: short stacking energy: -164.344 Base-Backbone interact. energy: -0.002 local terms energy: -155.124179 where: bonds (distance) C4'-P energy: -31.769 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -574.684513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.684513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.149044 (E_RNA) where: Base-Base interactions energy: -423.618 where: short stacking energy: -151.929 Base-Backbone interact. energy: -0.005 local terms energy: -152.475884 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -51.052 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -564.205957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.205957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.377241 (E_RNA) where: Base-Base interactions energy: -423.839 where: short stacking energy: -163.433 Base-Backbone interact. energy: -0.004 local terms energy: -141.954860 where: bonds (distance) C4'-P energy: -15.306 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.420 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -557.992855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.992855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.578335 (E_RNA) where: Base-Base interactions energy: -406.490 where: short stacking energy: -157.841 Base-Backbone interact. energy: -0.036 local terms energy: -152.052713 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -49.106 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: 2 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -560.107572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.107572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.275234 (E_RNA) where: Base-Base interactions energy: -417.131 where: short stacking energy: -156.525 Base-Backbone interact. energy: -0.284 local terms energy: -142.860261 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -47.072 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: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -495.034379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.034379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.970479 (E_RNA) where: Base-Base interactions energy: -363.371 where: short stacking energy: -133.593 Base-Backbone interact. energy: 1.144 local terms energy: -135.051048 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -36.110 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.308 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -479.551153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.551153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.834452 (E_RNA) where: Base-Base interactions energy: -356.596 where: short stacking energy: -121.882 Base-Backbone interact. energy: -0.270 local terms energy: -132.968564 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -38.520 Dist. restrs. and SS energy: 10.283 (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: 4 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -607.167401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.167401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.427241 (E_RNA) where: Base-Base interactions energy: -440.004 where: short stacking energy: -174.695 Base-Backbone interact. energy: -0.003 local terms energy: -167.885163 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -34.449 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -604.935013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.935013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.082241 (E_RNA) where: Base-Base interactions energy: -443.943 where: short stacking energy: -172.698 Base-Backbone interact. energy: -0.004 local terms energy: -161.136058 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -589.278343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.278343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.512705 (E_RNA) where: Base-Base interactions energy: -430.948 where: short stacking energy: -164.345 Base-Backbone interact. energy: -0.042 local terms energy: -158.522519 where: bonds (distance) C4'-P energy: -29.773 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -49.172 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: 9 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -591.487472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.487472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.618683 (E_RNA) where: Base-Base interactions energy: -431.127 where: short stacking energy: -164.565 Base-Backbone interact. energy: -0.003 local terms energy: -161.290591 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -575.634952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.634952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.130919 (E_RNA) where: Base-Base interactions energy: -425.395 where: short stacking energy: -161.814 Base-Backbone interact. energy: -0.007 local terms energy: -150.729241 where: bonds (distance) C4'-P energy: -30.670 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -48.207 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: 7 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -561.995235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.995235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.295424 (E_RNA) where: Base-Base interactions energy: -409.645 where: short stacking energy: -155.266 Base-Backbone interact. energy: 0.879 local terms energy: -153.528848 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -47.719 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: 7, replica: 8 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -555.705899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.705899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.035280 (E_RNA) where: Base-Base interactions energy: -416.854 where: short stacking energy: -161.499 Base-Backbone interact. energy: -0.001 local terms energy: -139.180070 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -46.763 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: 8, replica: 2 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -557.007770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.007770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.493515 (E_RNA) where: Base-Base interactions energy: -407.829 where: short stacking energy: -153.577 Base-Backbone interact. energy: -0.002 local terms energy: -149.663038 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -48.350 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: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -502.218632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.218632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.262351 (E_RNA) where: Base-Base interactions energy: -365.175 where: short stacking energy: -130.289 Base-Backbone interact. energy: 1.245 local terms energy: -139.333190 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -41.591 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -479.334020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.334020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.592891 (E_RNA) where: Base-Base interactions energy: -378.484 where: short stacking energy: -138.722 Base-Backbone interact. energy: 0.158 local terms energy: -104.267299 where: bonds (distance) C4'-P energy: -13.118 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -22.824 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -35.280 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: 1, replica: 3 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -606.269034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.269034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.398342 (E_RNA) where: Base-Base interactions energy: -433.205 where: short stacking energy: -165.368 Base-Backbone interact. energy: -0.001 local terms energy: -173.192655 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -36.241 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -50.836 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: 4 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -618.324028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.324028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.365327 (E_RNA) where: Base-Base interactions energy: -448.653 where: short stacking energy: -175.256 Base-Backbone interact. energy: -0.043 local terms energy: -169.669147 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -51.644 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -594.582742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.582742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.259318 (E_RNA) where: Base-Base interactions energy: -430.660 where: short stacking energy: -173.105 Base-Backbone interact. energy: -0.006 local terms energy: -164.593633 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -49.808 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: 4, replica: 9 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -577.523503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.523503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.631702 (E_RNA) where: Base-Base interactions energy: -425.091 where: short stacking energy: -164.348 Base-Backbone interact. energy: -0.064 local terms energy: -152.543957 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -51.614 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -586.886423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.886423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.978078 (E_RNA) where: Base-Base interactions energy: -429.352 where: short stacking energy: -165.270 Base-Backbone interact. energy: -0.148 local terms energy: -157.478166 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -547.810697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.810697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.091706 (E_RNA) where: Base-Base interactions energy: -415.987 where: short stacking energy: -158.375 Base-Backbone interact. energy: 2.203 local terms energy: -134.307760 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -46.872 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: 7, replica: 2 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -554.682183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.682183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.003753 (E_RNA) where: Base-Base interactions energy: -418.562 where: short stacking energy: -163.695 Base-Backbone interact. energy: -0.004 local terms energy: -136.436890 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -19.991 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -47.980 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: 8, replica: 8 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -570.273623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.273623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.564069 (E_RNA) where: Base-Base interactions energy: -416.935 where: short stacking energy: -158.426 Base-Backbone interact. energy: -0.002 local terms energy: -154.347916 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -521.414463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.414463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.199655 (E_RNA) where: Base-Base interactions energy: -391.192 where: short stacking energy: -139.991 Base-Backbone interact. energy: -0.241 local terms energy: -132.766948 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -38.217 Dist. restrs. and SS energy: 2.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -511.151050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.151050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.209692 (E_RNA) where: Base-Base interactions energy: -383.662 where: short stacking energy: -148.754 Base-Backbone interact. energy: -0.201 local terms energy: -129.347214 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -35.483 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -619.332192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.332192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.440202 (E_RNA) where: Base-Base interactions energy: -449.834 where: short stacking energy: -176.151 Base-Backbone interact. energy: -0.122 local terms energy: -169.483833 where: bonds (distance) C4'-P energy: -32.273 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -49.650 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: 2, replica: 5 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -590.973279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.973279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.100560 (E_RNA) where: Base-Base interactions energy: -436.822 where: short stacking energy: -166.296 Base-Backbone interact. energy: -0.006 local terms energy: -154.273288 where: bonds (distance) C4'-P energy: -29.023 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -50.235 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: 3, replica: 4 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -593.223483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.223483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.583181 (E_RNA) where: Base-Base interactions energy: -427.480 where: short stacking energy: -168.444 Base-Backbone interact. energy: -0.157 local terms energy: -165.947047 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -32.168 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -50.123 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: 9 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -588.045582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.045582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.484682 (E_RNA) where: Base-Base interactions energy: -433.847 where: short stacking energy: -165.538 Base-Backbone interact. energy: -0.285 local terms energy: -154.353367 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -49.970 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: 6 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -575.475540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.475540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.778879 (E_RNA) where: Base-Base interactions energy: -419.938 where: short stacking energy: -155.341 Base-Backbone interact. energy: -0.006 local terms energy: -155.834588 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -560.047047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.047047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.235420 (E_RNA) where: Base-Base interactions energy: -419.157 where: short stacking energy: -157.247 Base-Backbone interact. energy: -0.243 local terms energy: -140.835529 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -46.879 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -559.165016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.165016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.227762 (E_RNA) where: Base-Base interactions energy: -417.173 where: short stacking energy: -156.098 Base-Backbone interact. energy: -0.027 local terms energy: -142.934826 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -45.587 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -551.565228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.565228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.130072 (E_RNA) where: Base-Base interactions energy: -416.782 where: short stacking energy: -162.044 Base-Backbone interact. energy: -0.004 local terms energy: -135.450249 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -49.391 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -492.484864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.484864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.867240 (E_RNA) where: Base-Base interactions energy: -364.365 where: short stacking energy: -138.552 Base-Backbone interact. energy: 1.092 local terms energy: -136.547984 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -38.859 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.954 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -480.072403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.072403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.985663 (E_RNA) where: Base-Base interactions energy: -354.364 where: short stacking energy: -129.806 Base-Backbone interact. energy: 0.555 local terms energy: -129.176602 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -37.875 Dist. restrs. and SS energy: 2.913 (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: 5 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -601.711320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.711320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.976127 (E_RNA) where: Base-Base interactions energy: -439.829 where: short stacking energy: -172.350 Base-Backbone interact. energy: -0.003 local terms energy: -162.143708 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -46.743 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: 3 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -599.801072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.801072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.199410 (E_RNA) where: Base-Base interactions energy: -439.020 where: short stacking energy: -167.996 Base-Backbone interact. energy: -0.001 local terms energy: -161.178458 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -49.847 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: 4 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -599.793314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.793314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.175156 (E_RNA) where: Base-Base interactions energy: -439.306 where: short stacking energy: -171.709 Base-Backbone interact. energy: -0.317 local terms energy: -160.552816 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -49.040 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: 294 Temperature: 1.050000 Total energy: -592.983811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.983811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.491482 (E_RNA) where: Base-Base interactions energy: -424.521 where: short stacking energy: -167.460 Base-Backbone interact. energy: -0.239 local terms energy: -169.735779 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -52.210 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -582.747040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.747040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.084987 (E_RNA) where: Base-Base interactions energy: -428.437 where: short stacking energy: -162.520 Base-Backbone interact. energy: -0.066 local terms energy: -154.581457 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -47.377 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: 6, replica: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -563.246297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.246297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.555466 (E_RNA) where: Base-Base interactions energy: -417.202 where: short stacking energy: -161.530 Base-Backbone interact. energy: -0.000 local terms energy: -146.353003 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -48.160 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: 7, replica: 8 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -553.956293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.956293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.457279 (E_RNA) where: Base-Base interactions energy: -418.907 where: short stacking energy: -160.943 Base-Backbone interact. energy: -0.013 local terms energy: -135.537926 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -46.933 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: 8, replica: 7 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -551.357003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.357003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.732141 (E_RNA) where: Base-Base interactions energy: -403.972 where: short stacking energy: -148.489 Base-Backbone interact. energy: -0.042 local terms energy: -148.016828 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -46.470 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -530.378392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.378392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.293699 (E_RNA) where: Base-Base interactions energy: -389.622 where: short stacking energy: -149.253 Base-Backbone interact. energy: -1.140 local terms energy: -140.532220 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -42.293 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: 10 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -480.957140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.957140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.181373 (E_RNA) where: Base-Base interactions energy: -359.301 where: short stacking energy: -135.110 Base-Backbone interact. energy: 0.905 local terms energy: -126.221612 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -38.189 Dist. restrs. and SS energy: 3.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -602.595127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.595127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.771540 (E_RNA) where: Base-Base interactions energy: -444.973 where: short stacking energy: -168.115 Base-Backbone interact. energy: -0.003 local terms energy: -157.796349 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -50.230 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: 4 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -602.379828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.379828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.615341 (E_RNA) where: Base-Base interactions energy: -447.686 where: short stacking energy: -173.286 Base-Backbone interact. energy: -0.001 local terms energy: -154.928364 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -47.778 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: 3 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -600.978313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.978313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.247408 (E_RNA) where: Base-Base interactions energy: -436.603 where: short stacking energy: -169.990 Base-Backbone interact. energy: -0.007 local terms energy: -164.637404 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -48.656 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: 6 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -586.248320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.248320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.580848 (E_RNA) where: Base-Base interactions energy: -427.215 where: short stacking energy: -166.095 Base-Backbone interact. energy: -0.001 local terms energy: -159.365123 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -47.358 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: 9 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -575.520420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.520420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.737090 (E_RNA) where: Base-Base interactions energy: -431.385 where: short stacking energy: -167.745 Base-Backbone interact. energy: -0.212 local terms energy: -144.139907 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -47.319 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: 6, replica: 8 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -563.295142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.295142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.790482 (E_RNA) where: Base-Base interactions energy: -415.723 where: short stacking energy: -156.420 Base-Backbone interact. energy: -0.002 local terms energy: -148.066227 where: bonds (distance) C4'-P energy: -16.005 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -50.807 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: 7, replica: 2 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -560.259005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.259005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.450557 (E_RNA) where: Base-Base interactions energy: -416.380 where: short stacking energy: -162.552 Base-Backbone interact. energy: -0.001 local terms energy: -144.068761 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -48.484 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: 8, replica: 7 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -547.474896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.474896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.020300 (E_RNA) where: Base-Base interactions energy: -409.928 where: short stacking energy: -153.840 Base-Backbone interact. energy: -0.012 local terms energy: -138.080703 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -47.067 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -516.079688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.079688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.341489 (E_RNA) where: Base-Base interactions energy: -379.781 where: short stacking energy: -144.208 Base-Backbone interact. energy: 0.420 local terms energy: -136.980470 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -42.487 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: 10, replica: 10 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -486.870685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.870685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.884096 (E_RNA) where: Base-Base interactions energy: -357.915 where: short stacking energy: -137.480 Base-Backbone interact. energy: 1.615 local terms energy: -132.584631 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -39.612 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: 1, replica: 4 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -603.889259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.889259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.193104 (E_RNA) where: Base-Base interactions energy: -442.824 where: short stacking energy: -175.796 Base-Backbone interact. energy: -0.000 local terms energy: -161.368353 where: bonds (distance) C4'-P energy: -26.597 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -49.567 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: 2, replica: 5 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -597.743968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.743968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.137990 (E_RNA) where: Base-Base interactions energy: -434.662 where: short stacking energy: -168.029 Base-Backbone interact. energy: -0.131 local terms energy: -163.345110 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -51.510 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: 3, replica: 6 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -601.641739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.641739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.864390 (E_RNA) where: Base-Base interactions energy: -432.784 where: short stacking energy: -168.781 Base-Backbone interact. energy: -0.122 local terms energy: -168.957747 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -35.232 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -51.421 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -595.249875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.249875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.507058 (E_RNA) where: Base-Base interactions energy: -435.783 where: short stacking energy: -168.877 Base-Backbone interact. energy: -0.001 local terms energy: -159.722849 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -53.152 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -569.860244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.860244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.221363 (E_RNA) where: Base-Base interactions energy: -423.565 where: short stacking energy: -160.431 Base-Backbone interact. energy: -0.002 local terms energy: -146.654203 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -45.194 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: 9 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -575.351925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.351925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.955108 (E_RNA) where: Base-Base interactions energy: -424.647 where: short stacking energy: -166.317 Base-Backbone interact. energy: -0.576 local terms energy: -150.731772 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -51.352 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -561.107181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.107181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.390674 (E_RNA) where: Base-Base interactions energy: -428.683 where: short stacking energy: -162.888 Base-Backbone interact. energy: -0.019 local terms energy: -132.688389 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -47.900 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: 8, replica: 7 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -567.549233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.549233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.736602 (E_RNA) where: Base-Base interactions energy: -421.123 where: short stacking energy: -165.348 Base-Backbone interact. energy: -0.027 local terms energy: -146.586094 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -48.241 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: 9, replica: 10 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -496.947683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.947683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.530185 (E_RNA) where: Base-Base interactions energy: -367.307 where: short stacking energy: -137.489 Base-Backbone interact. energy: 0.342 local terms energy: -132.958850 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -36.428 Dist. restrs. and SS energy: 2.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -501.785678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.785678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.076189 (E_RNA) where: Base-Base interactions energy: -372.655 where: short stacking energy: -136.419 Base-Backbone interact. energy: -0.346 local terms energy: -133.075022 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -37.321 Dist. restrs. and SS energy: 4.291 (S_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: 297 Temperature: 0.900000 Total energy: -615.344553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.344553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.004507 (E_RNA) where: Base-Base interactions energy: -443.827 where: short stacking energy: -171.239 Base-Backbone interact. energy: -0.042 local terms energy: -172.134754 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -34.796 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -52.798 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: 2, replica: 5 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -598.173288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.173288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.262212 (E_RNA) where: Base-Base interactions energy: -431.362 where: short stacking energy: -165.967 Base-Backbone interact. energy: -0.591 local terms energy: -166.309408 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -33.189 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -48.677 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: 6 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -592.486089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.486089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.574672 (E_RNA) where: Base-Base interactions energy: -433.963 where: short stacking energy: -164.812 Base-Backbone interact. energy: -0.000 local terms energy: -158.611088 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -49.368 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: 8 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -584.577289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.577289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.920593 (E_RNA) where: Base-Base interactions energy: -431.944 where: short stacking energy: -164.983 Base-Backbone interact. energy: -0.002 local terms energy: -152.973827 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -51.222 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: 3 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -581.816257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.816257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.065329 (E_RNA) where: Base-Base interactions energy: -419.753 where: short stacking energy: -159.046 Base-Backbone interact. energy: -0.016 local terms energy: -162.296022 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -32.580 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -50.517 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: 2 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -582.734141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.734141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.399250 (E_RNA) where: Base-Base interactions energy: -424.907 where: short stacking energy: -164.505 Base-Backbone interact. energy: -0.001 local terms energy: -158.491005 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -28.331 tors. eta vs tors. theta energy: -46.824 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: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -571.856990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.856990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.083185 (E_RNA) where: Base-Base interactions energy: -412.919 where: short stacking energy: -162.636 Base-Backbone interact. energy: -0.058 local terms energy: -159.106580 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -47.154 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: 8, replica: 7 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -554.196707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.196707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.374853 (E_RNA) where: Base-Base interactions energy: -411.507 where: short stacking energy: -152.718 Base-Backbone interact. energy: -0.004 local terms energy: -142.864183 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -45.515 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: 9, replica: 10 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -480.607005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.607005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.400960 (E_RNA) where: Base-Base interactions energy: -362.861 where: short stacking energy: -135.837 Base-Backbone interact. energy: 0.619 local terms energy: -123.538508 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -36.219 Dist. restrs. and SS energy: 4.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -505.509718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.509718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.153460 (E_RNA) where: Base-Base interactions energy: -377.474 where: short stacking energy: -141.466 Base-Backbone interact. energy: 1.057 local terms energy: -131.736246 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -34.095 Dist. restrs. and SS energy: 2.644 (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: 5 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -594.208594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.208594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.268712 (E_RNA) where: Base-Base interactions energy: -436.260 where: short stacking energy: -169.233 Base-Backbone interact. energy: -0.044 local terms energy: -157.964795 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -49.746 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: 2, replica: 4 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -607.294093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.294093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.429758 (E_RNA) where: Base-Base interactions energy: -438.455 where: short stacking energy: -170.762 Base-Backbone interact. energy: -0.000 local terms energy: -168.974498 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -35.057 flat angles P-C4'-P energy: -27.254 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -588.866643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.866643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.165709 (E_RNA) where: Base-Base interactions energy: -433.395 where: short stacking energy: -173.128 Base-Backbone interact. energy: -0.156 local terms energy: -155.665260 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -48.180 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -585.617678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.617678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.708115 (E_RNA) where: Base-Base interactions energy: -430.182 where: short stacking energy: -161.286 Base-Backbone interact. energy: -0.002 local terms energy: -155.523699 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -48.027 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: 5, replica: 2 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -566.788894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.788894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.943211 (E_RNA) where: Base-Base interactions energy: -412.264 where: short stacking energy: -166.275 Base-Backbone interact. energy: -0.575 local terms energy: -155.103401 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -51.462 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -575.587230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.587230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.271764 (E_RNA) where: Base-Base interactions energy: -430.022 where: short stacking energy: -165.731 Base-Backbone interact. energy: -0.158 local terms energy: -146.092257 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -570.366333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.366333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.447522 (E_RNA) where: Base-Base interactions energy: -415.728 where: short stacking energy: -157.960 Base-Backbone interact. energy: -0.002 local terms energy: -154.717566 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -50.626 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: 8, replica: 7 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -553.030215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.030215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.410164 (E_RNA) where: Base-Base interactions energy: -413.378 where: short stacking energy: -158.448 Base-Backbone interact. energy: 0.593 local terms energy: -141.625167 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -51.539 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -490.633625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.633625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.752391 (E_RNA) where: Base-Base interactions energy: -353.866 where: short stacking energy: -129.155 Base-Backbone interact. energy: -0.622 local terms energy: -139.264789 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -38.764 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: 10, replica: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -488.858574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.858574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.633033 (E_RNA) where: Base-Base interactions energy: -368.701 where: short stacking energy: -136.369 Base-Backbone interact. energy: 0.536 local terms energy: -124.468753 where: bonds (distance) C4'-P energy: -12.751 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -38.096 Dist. restrs. and SS energy: 3.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -595.598961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.598961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.723161 (E_RNA) where: Base-Base interactions energy: -438.920 where: short stacking energy: -168.577 Base-Backbone interact. energy: -0.242 local terms energy: -156.561245 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -589.789677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.789677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.937218 (E_RNA) where: Base-Base interactions energy: -436.872 where: short stacking energy: -169.154 Base-Backbone interact. energy: -0.001 local terms energy: -153.349116 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -48.145 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -589.877733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.877733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.965414 (E_RNA) where: Base-Base interactions energy: -438.105 where: short stacking energy: -169.320 Base-Backbone interact. energy: -0.000 local terms energy: -153.114020 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -48.252 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.254 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -589.561254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.561254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.130184 (E_RNA) where: Base-Base interactions energy: -433.693 where: short stacking energy: -169.121 Base-Backbone interact. energy: -0.001 local terms energy: -156.435652 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -590.605436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.605436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.778783 (E_RNA) where: Base-Base interactions energy: -426.742 where: short stacking energy: -167.316 Base-Backbone interact. energy: 1.153 local terms energy: -165.190124 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -51.517 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: 6, replica: 3 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -575.967546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.967546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.236962 (E_RNA) where: Base-Base interactions energy: -414.900 where: short stacking energy: -162.165 Base-Backbone interact. energy: -0.000 local terms energy: -161.337040 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -50.410 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: 7, replica: 9 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -568.641022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.641022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.404353 (E_RNA) where: Base-Base interactions energy: -420.948 where: short stacking energy: -161.118 Base-Backbone interact. energy: -0.002 local terms energy: -148.454398 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -553.660066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.660066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.256758 (E_RNA) where: Base-Base interactions energy: -411.087 where: short stacking energy: -156.227 Base-Backbone interact. energy: -0.024 local terms energy: -143.146221 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -495.040425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.040425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.968904 (E_RNA) where: Base-Base interactions energy: -367.776 where: short stacking energy: -138.147 Base-Backbone interact. energy: 0.240 local terms energy: -133.432769 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -39.401 Dist. restrs. and SS energy: 5.928 (S_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: 299 Temperature: 1.350000 Total energy: -484.982606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.982606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.670142 (E_RNA) where: Base-Base interactions energy: -353.930 where: short stacking energy: -132.753 Base-Backbone interact. energy: 4.459 local terms energy: -137.198400 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -42.788 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: 1, replica: 5 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -603.437163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.437163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.601173 (E_RNA) where: Base-Base interactions energy: -438.210 where: short stacking energy: -170.989 Base-Backbone interact. energy: -0.000 local terms energy: -165.390625 where: bonds (distance) C4'-P energy: -32.055 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -26.983 tors. eta vs tors. theta energy: -50.259 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: 8 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -588.462004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.462004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.048556 (E_RNA) where: Base-Base interactions energy: -427.859 where: short stacking energy: -164.172 Base-Backbone interact. energy: -0.002 local terms energy: -161.188382 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -48.539 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: 3, replica: 2 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -585.288489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.288489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.334364 (E_RNA) where: Base-Base interactions energy: -428.488 where: short stacking energy: -166.135 Base-Backbone interact. energy: -0.004 local terms energy: -156.842293 where: bonds (distance) C4'-P energy: -32.585 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -583.337434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.337434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.601213 (E_RNA) where: Base-Base interactions energy: -421.730 where: short stacking energy: -163.198 Base-Backbone interact. energy: -1.117 local terms energy: -160.754436 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -50.185 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: 6 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -585.432801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.432801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.557636 (E_RNA) where: Base-Base interactions energy: -428.465 where: short stacking energy: -163.671 Base-Backbone interact. energy: -0.002 local terms energy: -157.090246 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -53.373 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -580.564526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.564526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.071815 (E_RNA) where: Base-Base interactions energy: -418.774 where: short stacking energy: -159.382 Base-Backbone interact. energy: -0.003 local terms energy: -162.294254 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -574.299277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.299277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.793914 (E_RNA) where: Base-Base interactions energy: -422.099 where: short stacking energy: -162.565 Base-Backbone interact. energy: -0.003 local terms energy: -152.787966 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -559.625063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.625063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.245831 (E_RNA) where: Base-Base interactions energy: -408.450 where: short stacking energy: -160.354 Base-Backbone interact. energy: 0.668 local terms energy: -152.463873 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -48.359 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: 9, replica: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -485.663960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.663960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.553811 (E_RNA) where: Base-Base interactions energy: -370.613 where: short stacking energy: -138.317 Base-Backbone interact. energy: 2.635 local terms energy: -122.576386 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -23.825 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -33.282 Dist. restrs. and SS energy: 4.890 (S_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: 300 Temperature: 1.350000 Total energy: -505.093989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.093989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.134609 (E_RNA) where: Base-Base interactions energy: -375.027 where: short stacking energy: -139.801 Base-Backbone interact. energy: -0.553 local terms energy: -132.554770 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -39.261 Dist. restrs. and SS energy: 3.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -599.895544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.895544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.280958 (E_RNA) where: Base-Base interactions energy: -440.367 where: short stacking energy: -171.211 Base-Backbone interact. energy: -0.245 local terms energy: -159.668806 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -50.233 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: 2, replica: 2 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -596.635678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.635678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.893272 (E_RNA) where: Base-Base interactions energy: -433.912 where: short stacking energy: -167.340 Base-Backbone interact. energy: -0.002 local terms energy: -162.980070 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -51.386 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: 8 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -580.387174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.387174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.483655 (E_RNA) where: Base-Base interactions energy: -428.522 where: short stacking energy: -166.396 Base-Backbone interact. energy: -0.002 local terms energy: -151.958964 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -46.693 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -588.506515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.506515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.754307 (E_RNA) where: Base-Base interactions energy: -438.301 where: short stacking energy: -169.019 Base-Backbone interact. energy: -0.001 local terms energy: -150.452137 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -49.228 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: 4 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -583.897742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.897742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.377441 (E_RNA) where: Base-Base interactions energy: -430.993 where: short stacking energy: -169.287 Base-Backbone interact. energy: -0.001 local terms energy: -153.382598 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -583.315849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.315849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.575739 (E_RNA) where: Base-Base interactions energy: -424.260 where: short stacking energy: -161.459 Base-Backbone interact. energy: -0.000 local terms energy: -159.314966 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -48.358 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: 9 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -569.997531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.997531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.387211 (E_RNA) where: Base-Base interactions energy: -416.596 where: short stacking energy: -161.016 Base-Backbone interact. energy: -0.003 local terms energy: -154.044629 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -50.612 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -555.364878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.364878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.782142 (E_RNA) where: Base-Base interactions energy: -413.255 where: short stacking energy: -155.366 Base-Backbone interact. energy: 3.263 local terms energy: -145.789957 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -47.804 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: 9, replica: 10 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -497.141150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.141150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.915404 (E_RNA) where: Base-Base interactions energy: -377.683 where: short stacking energy: -136.395 Base-Backbone interact. energy: 1.651 local terms energy: -126.076348 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -35.446 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.193 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -502.099622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.099622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.055234 (E_RNA) where: Base-Base interactions energy: -377.369 where: short stacking energy: -135.643 Base-Backbone interact. energy: -0.408 local terms energy: -125.277577 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -24.087 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -38.387 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -593.401775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.401775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.540828 (E_RNA) where: Base-Base interactions energy: -435.620 where: short stacking energy: -168.419 Base-Backbone interact. energy: -0.002 local terms energy: -157.918406 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -49.850 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: 302 Temperature: 0.950000 Total energy: -606.899691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.899691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.213022 (E_RNA) where: Base-Base interactions energy: -438.802 where: short stacking energy: -169.312 Base-Backbone interact. energy: -0.280 local terms energy: -168.130736 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -35.867 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -50.885 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -584.806446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.806446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.460355 (E_RNA) where: Base-Base interactions energy: -432.905 where: short stacking energy: -167.005 Base-Backbone interact. energy: -0.000 local terms energy: -152.555493 where: bonds (distance) C4'-P energy: -30.007 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -47.468 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -590.420055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.420055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.928309 (E_RNA) where: Base-Base interactions energy: -428.654 where: short stacking energy: -168.111 Base-Backbone interact. energy: -0.011 local terms energy: -162.263381 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -32.922 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -50.470 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: 302 Temperature: 1.100000 Total energy: -581.962045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.962045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.261669 (E_RNA) where: Base-Base interactions energy: -432.536 where: short stacking energy: -165.930 Base-Backbone interact. energy: -0.002 local terms energy: -149.723618 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -51.478 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: 6, replica: 4 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -578.468006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.468006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.861970 (E_RNA) where: Base-Base interactions energy: -423.384 where: short stacking energy: -166.093 Base-Backbone interact. energy: -0.211 local terms energy: -155.267378 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -49.557 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: 7, replica: 7 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -562.136721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.136721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.534984 (E_RNA) where: Base-Base interactions energy: -416.461 where: short stacking energy: -160.759 Base-Backbone interact. energy: -0.284 local terms energy: -145.789687 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -563.880978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.880978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.193492 (E_RNA) where: Base-Base interactions energy: -413.943 where: short stacking energy: -158.399 Base-Backbone interact. energy: -0.002 local terms energy: -150.247733 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -49.910 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: 9, replica: 1 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -497.888872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.888872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.063267 (E_RNA) where: Base-Base interactions energy: -375.071 where: short stacking energy: -147.474 Base-Backbone interact. energy: -0.126 local terms energy: -124.866359 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -12.650 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -39.439 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -500.495126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.495126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.453312 (E_RNA) where: Base-Base interactions energy: -366.126 where: short stacking energy: -139.107 Base-Backbone interact. energy: -0.106 local terms energy: -139.236482 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -41.254 Dist. restrs. and SS energy: 4.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -600.939756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.939756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.093449 (E_RNA) where: Base-Base interactions energy: -437.027 where: short stacking energy: -175.773 Base-Backbone interact. energy: -0.001 local terms energy: -164.065792 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -50.527 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: 2 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -600.370398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.370398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.222794 (E_RNA) where: Base-Base interactions energy: -433.056 where: short stacking energy: -167.855 Base-Backbone interact. energy: -0.302 local terms energy: -167.865261 where: bonds (distance) C4'-P energy: -31.008 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -50.148 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: 3, replica: 8 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -582.617456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.617456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.677371 (E_RNA) where: Base-Base interactions energy: -425.106 where: short stacking energy: -160.387 Base-Backbone interact. energy: -0.002 local terms energy: -157.569500 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -50.843 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -591.939222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.939222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.339802 (E_RNA) where: Base-Base interactions energy: -423.077 where: short stacking energy: -167.951 Base-Backbone interact. energy: -0.041 local terms energy: -169.220974 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -34.779 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -583.397584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.397584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.532744 (E_RNA) where: Base-Base interactions energy: -424.581 where: short stacking energy: -164.272 Base-Backbone interact. energy: -0.004 local terms energy: -158.947209 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -49.633 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: 6, replica: 4 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -576.522008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.522008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.736421 (E_RNA) where: Base-Base interactions energy: -421.416 where: short stacking energy: -156.421 Base-Backbone interact. energy: -0.073 local terms energy: -156.224823 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -563.102824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.102824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.782808 (E_RNA) where: Base-Base interactions energy: -414.795 where: short stacking energy: -155.679 Base-Backbone interact. energy: -0.000 local terms energy: -148.987294 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -50.079 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: 8, replica: 9 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -549.146324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.146324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.474274 (E_RNA) where: Base-Base interactions energy: -417.689 where: short stacking energy: -158.282 Base-Backbone interact. energy: -0.101 local terms energy: -131.684759 where: bonds (distance) C4'-P energy: -14.703 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -49.528 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: 9, replica: 1 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -498.590323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.590323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.936641 (E_RNA) where: Base-Base interactions energy: -368.090 where: short stacking energy: -140.162 Base-Backbone interact. energy: 3.212 local terms energy: -135.058635 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -43.115 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: 10, replica: 10 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -493.137314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.137314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.882807 (E_RNA) where: Base-Base interactions energy: -364.129 where: short stacking energy: -126.698 Base-Backbone interact. energy: 0.227 local terms energy: -132.980803 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -38.902 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: 1, replica: 2 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -607.368266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.368266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.665901 (E_RNA) where: Base-Base interactions energy: -442.548 where: short stacking energy: -169.556 Base-Backbone interact. energy: -0.004 local terms energy: -165.114168 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -28.080 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -591.213916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.213916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.439448 (E_RNA) where: Base-Base interactions energy: -429.526 where: short stacking energy: -167.422 Base-Backbone interact. energy: -0.011 local terms energy: -161.902733 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -51.827 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -590.217046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.217046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.582264 (E_RNA) where: Base-Base interactions energy: -432.046 where: short stacking energy: -169.207 Base-Backbone interact. energy: -0.001 local terms energy: -158.534765 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -49.416 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -575.658428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.658428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.143618 (E_RNA) where: Base-Base interactions energy: -411.393 where: short stacking energy: -163.212 Base-Backbone interact. energy: -0.000 local terms energy: -164.750364 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -27.845 tors. eta vs tors. theta energy: -51.134 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: 304 Temperature: 1.100000 Total energy: -588.316863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.316863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.634970 (E_RNA) where: Base-Base interactions energy: -439.618 where: short stacking energy: -169.467 Base-Backbone interact. energy: -0.001 local terms energy: -149.016394 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -565.240731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.240731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.467645 (E_RNA) where: Base-Base interactions energy: -410.152 where: short stacking energy: -152.118 Base-Backbone interact. energy: -0.415 local terms energy: -154.900184 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -49.038 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: 7, replica: 9 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -554.598051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.598051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.079582 (E_RNA) where: Base-Base interactions energy: -410.685 where: short stacking energy: -155.182 Base-Backbone interact. energy: 1.198 local terms energy: -146.109626 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -47.799 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -554.987793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.987793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.431502 (E_RNA) where: Base-Base interactions energy: -410.109 where: short stacking energy: -160.165 Base-Backbone interact. energy: -0.002 local terms energy: -145.320332 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -49.225 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: 9, replica: 10 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -509.802073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.802073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.339180 (E_RNA) where: Base-Base interactions energy: -382.195 where: short stacking energy: -140.899 Base-Backbone interact. energy: 1.900 local terms energy: -131.932956 where: bonds (distance) C4'-P energy: -17.122 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -37.028 Dist. restrs. and SS energy: 1.537 (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: 304 Temperature: 1.350000 Total energy: -480.663301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.663301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.051290 (E_RNA) where: Base-Base interactions energy: -352.924 where: short stacking energy: -126.247 Base-Backbone interact. energy: -0.213 local terms energy: -131.914561 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -39.752 Dist. restrs. and SS energy: 4.388 (S_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: -610.437717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.437717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.214440 (E_RNA) where: Base-Base interactions energy: -442.912 where: short stacking energy: -173.679 Base-Backbone interact. energy: -0.002 local terms energy: -168.300064 where: bonds (distance) C4'-P energy: -31.877 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -50.975 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: 2, replica: 3 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -597.049202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.049202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.188409 (E_RNA) where: Base-Base interactions energy: -434.460 where: short stacking energy: -166.729 Base-Backbone interact. energy: -0.148 local terms energy: -162.580141 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -46.887 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -589.182892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.182892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.417205 (E_RNA) where: Base-Base interactions energy: -427.176 where: short stacking energy: -163.231 Base-Backbone interact. energy: -0.335 local terms energy: -161.906040 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -51.573 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: 6 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -581.686697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.686697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.271780 (E_RNA) where: Base-Base interactions energy: -432.221 where: short stacking energy: -168.642 Base-Backbone interact. energy: -0.004 local terms energy: -150.047473 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -49.183 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: 5, replica: 8 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -572.507143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.507143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.638324 (E_RNA) where: Base-Base interactions energy: -415.248 where: short stacking energy: -154.949 Base-Backbone interact. energy: -0.123 local terms energy: -157.267591 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -562.721097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.721097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.158913 (E_RNA) where: Base-Base interactions energy: -418.458 where: short stacking energy: -160.877 Base-Backbone interact. energy: -0.001 local terms energy: -144.699720 where: bonds (distance) C4'-P energy: -13.255 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -47.780 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -575.928757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.928757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.102988 (E_RNA) where: Base-Base interactions energy: -422.732 where: short stacking energy: -166.753 Base-Backbone interact. energy: -0.002 local terms energy: -154.327232 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -49.211 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.958 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -562.882450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.882450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.983809 (E_RNA) where: Base-Base interactions energy: -415.495 where: short stacking energy: -162.244 Base-Backbone interact. energy: -0.048 local terms energy: -147.440753 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -49.913 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: 9, replica: 10 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -490.445750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.445750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.140239 (E_RNA) where: Base-Base interactions energy: -361.085 where: short stacking energy: -130.403 Base-Backbone interact. energy: 1.254 local terms energy: -132.117631 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -40.715 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -480.939897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.939897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.115338 (E_RNA) where: Base-Base interactions energy: -358.294 where: short stacking energy: -126.826 Base-Backbone interact. energy: -0.891 local terms energy: -124.929964 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -37.304 Dist. restrs. and SS energy: 3.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -602.832860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.832860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.313996 (E_RNA) where: Base-Base interactions energy: -441.205 where: short stacking energy: -175.701 Base-Backbone interact. energy: -0.710 local terms energy: -161.399299 where: bonds (distance) C4'-P energy: -31.017 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -606.840931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.840931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.132625 (E_RNA) where: Base-Base interactions energy: -437.312 where: short stacking energy: -170.118 Base-Backbone interact. energy: -0.001 local terms energy: -169.819273 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -52.379 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: 3, replica: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -595.042764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.042764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.186447 (E_RNA) where: Base-Base interactions energy: -434.400 where: short stacking energy: -167.560 Base-Backbone interact. energy: -0.001 local terms energy: -163.693788 where: bonds (distance) C4'-P energy: -29.474 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -50.712 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.908 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -586.486557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.486557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.620490 (E_RNA) where: Base-Base interactions energy: -430.861 where: short stacking energy: -165.105 Base-Backbone interact. energy: -0.831 local terms energy: -154.927640 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -45.781 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: 8 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -588.291092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.291092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.419830 (E_RNA) where: Base-Base interactions energy: -433.046 where: short stacking energy: -167.452 Base-Backbone interact. energy: -0.000 local terms energy: -155.489752 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -565.373184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.373184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.559483 (E_RNA) where: Base-Base interactions energy: -425.212 where: short stacking energy: -162.152 Base-Backbone interact. energy: -0.193 local terms energy: -140.154822 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -49.984 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: 7, replica: 7 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -566.820386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.820386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.065297 (E_RNA) where: Base-Base interactions energy: -413.511 where: short stacking energy: -159.754 Base-Backbone interact. energy: -0.010 local terms energy: -153.544145 where: bonds (distance) C4'-P energy: -32.105 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -43.509 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: 8, replica: 9 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -561.012284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.012284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.701245 (E_RNA) where: Base-Base interactions energy: -416.816 where: short stacking energy: -161.305 Base-Backbone interact. energy: -0.007 local terms energy: -145.538547 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -48.676 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -484.037699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.037699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.447971 (E_RNA) where: Base-Base interactions energy: -363.606 where: short stacking energy: -129.712 Base-Backbone interact. energy: 4.089 local terms energy: -136.282318 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -37.254 Dist. restrs. and SS energy: 5.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.351 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -496.714872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.714872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.988188 (E_RNA) where: Base-Base interactions energy: -375.925 where: short stacking energy: -140.496 Base-Backbone interact. energy: -1.105 local terms energy: -120.958589 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -37.987 Dist. restrs. and SS energy: 1.273 (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: 3 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -604.319991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.319991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.362773 (E_RNA) where: Base-Base interactions energy: -443.075 where: short stacking energy: -171.028 Base-Backbone interact. energy: -0.001 local terms energy: -161.287516 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -50.182 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -588.564242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.564242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.777803 (E_RNA) where: Base-Base interactions energy: -440.318 where: short stacking energy: -172.029 Base-Backbone interact. energy: -0.290 local terms energy: -150.431748 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.262 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -592.429129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.429129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.598659 (E_RNA) where: Base-Base interactions energy: -432.835 where: short stacking energy: -170.223 Base-Backbone interact. energy: -0.551 local terms energy: -159.212517 where: bonds (distance) C4'-P energy: -17.123 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -28.385 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -581.571193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.571193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.828581 (E_RNA) where: Base-Base interactions energy: -429.726 where: short stacking energy: -168.031 Base-Backbone interact. energy: -0.001 local terms energy: -152.102004 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -571.855198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.855198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.295661 (E_RNA) where: Base-Base interactions energy: -426.012 where: short stacking energy: -164.736 Base-Backbone interact. energy: -0.904 local terms energy: -145.379235 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -573.004505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.004505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.332302 (E_RNA) where: Base-Base interactions energy: -418.288 where: short stacking energy: -157.213 Base-Backbone interact. energy: -0.617 local terms energy: -154.427087 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -48.710 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: 307 Temperature: 1.200000 Total energy: -564.812272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.812272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.357579 (E_RNA) where: Base-Base interactions energy: -417.824 where: short stacking energy: -159.911 Base-Backbone interact. energy: -0.011 local terms energy: -147.522955 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -47.085 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: 9 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -557.373615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.373615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.686618 (E_RNA) where: Base-Base interactions energy: -420.179 where: short stacking energy: -158.476 Base-Backbone interact. energy: -0.000 local terms energy: -138.724263 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -15.840 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -47.488 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.217 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -500.552237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.552237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.029398 (E_RNA) where: Base-Base interactions energy: -381.642 where: short stacking energy: -146.387 Base-Backbone interact. energy: 3.818 local terms energy: -127.049665 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -39.184 Dist. restrs. and SS energy: 3.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -459.701073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.701073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.358739 (E_RNA) where: Base-Base interactions energy: -342.778 where: short stacking energy: -123.728 Base-Backbone interact. energy: -0.441 local terms energy: -120.139888 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -22.115 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -33.102 Dist. restrs. and SS energy: 3.658 (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: 6 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -601.884409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.884409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.719908 (E_RNA) where: Base-Base interactions energy: -435.660 where: short stacking energy: -167.040 Base-Backbone interact. energy: -0.477 local terms energy: -166.854638 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -27.523 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -603.003711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.003711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.374388 (E_RNA) where: Base-Base interactions energy: -439.640 where: short stacking energy: -167.415 Base-Backbone interact. energy: -0.124 local terms energy: -163.611162 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -34.593 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -50.311 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: 3, replica: 8 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -592.600862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.600862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.839152 (E_RNA) where: Base-Base interactions energy: -437.117 where: short stacking energy: -170.662 Base-Backbone interact. energy: -0.123 local terms energy: -155.599082 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -51.243 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: 2 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -589.058692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.058692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.365663 (E_RNA) where: Base-Base interactions energy: -434.113 where: short stacking energy: -164.858 Base-Backbone interact. energy: -0.034 local terms energy: -155.219013 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -52.748 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -592.813206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.813206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.081592 (E_RNA) where: Base-Base interactions energy: -433.266 where: short stacking energy: -167.088 Base-Backbone interact. energy: -0.001 local terms energy: -159.814950 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -51.653 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: 6, replica: 5 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -565.867248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.867248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.074884 (E_RNA) where: Base-Base interactions energy: -408.893 where: short stacking energy: -158.025 Base-Backbone interact. energy: -0.001 local terms energy: -157.180823 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -32.394 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -48.949 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: 7, replica: 9 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -568.917828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.917828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.174521 (E_RNA) where: Base-Base interactions energy: -414.373 where: short stacking energy: -163.569 Base-Backbone interact. energy: -0.008 local terms energy: -154.793521 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -50.308 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: 8, replica: 4 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -554.660784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.660784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.077643 (E_RNA) where: Base-Base interactions energy: -416.523 where: short stacking energy: -157.104 Base-Backbone interact. energy: -0.003 local terms energy: -138.551581 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -46.017 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: 9, replica: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -508.119088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.119088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.987180 (E_RNA) where: Base-Base interactions energy: -386.758 where: short stacking energy: -143.556 Base-Backbone interact. energy: 4.056 local terms energy: -128.328293 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -37.021 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.043 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -471.800560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.800560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.951539 (E_RNA) where: Base-Base interactions energy: -352.438 where: short stacking energy: -128.338 Base-Backbone interact. energy: -0.835 local terms energy: -125.678666 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -37.116 Dist. restrs. and SS energy: 7.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -598.960164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.960164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.204982 (E_RNA) where: Base-Base interactions energy: -435.570 where: short stacking energy: -168.178 Base-Backbone interact. energy: -0.002 local terms energy: -163.633199 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -33.478 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -50.955 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: 3 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -599.739127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.739127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.588718 (E_RNA) where: Base-Base interactions energy: -433.804 where: short stacking energy: -167.997 Base-Backbone interact. energy: -0.014 local terms energy: -166.771549 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -51.444 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: 3, replica: 8 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -592.453962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.453962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.975211 (E_RNA) where: Base-Base interactions energy: -427.013 where: short stacking energy: -158.478 Base-Backbone interact. energy: -0.122 local terms energy: -165.839829 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -48.584 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -596.226682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.226682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.396959 (E_RNA) where: Base-Base interactions energy: -437.085 where: short stacking energy: -171.206 Base-Backbone interact. energy: -0.000 local terms energy: -159.311751 where: bonds (distance) C4'-P energy: -31.645 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -50.447 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: 5, replica: 7 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -585.171356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.171356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.564319 (E_RNA) where: Base-Base interactions energy: -424.729 where: short stacking energy: -167.290 Base-Backbone interact. energy: -0.003 local terms energy: -160.832697 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -49.724 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: 9 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -573.017012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.017012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.184402 (E_RNA) where: Base-Base interactions energy: -429.885 where: short stacking energy: -163.048 Base-Backbone interact. energy: -0.009 local terms energy: -144.570999 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -13.270 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -50.822 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.280 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -557.055956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.055956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.327559 (E_RNA) where: Base-Base interactions energy: -412.130 where: short stacking energy: -162.483 Base-Backbone interact. energy: -0.052 local terms energy: -145.145570 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -47.639 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: 8, replica: 4 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -566.390975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.390975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.849365 (E_RNA) where: Base-Base interactions energy: -415.750 where: short stacking energy: -162.602 Base-Backbone interact. energy: -0.001 local terms energy: -151.098465 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -34.732 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -47.151 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: 9, replica: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -504.291935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.291935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.603931 (E_RNA) where: Base-Base interactions energy: -377.178 where: short stacking energy: -145.989 Base-Backbone interact. energy: -0.964 local terms energy: -128.768951 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -36.687 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.307 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -497.185516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.185516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.725408 (E_RNA) where: Base-Base interactions energy: -367.936 where: short stacking energy: -137.905 Base-Backbone interact. energy: 0.298 local terms energy: -130.087336 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -35.714 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: 1, replica: 3 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -612.788315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.788315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.788315 (E_RNA) where: Base-Base interactions energy: -450.139 where: short stacking energy: -173.616 Base-Backbone interact. energy: -0.280 local terms energy: -162.369231 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -595.341835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.341835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.517215 (E_RNA) where: Base-Base interactions energy: -435.897 where: short stacking energy: -167.365 Base-Backbone interact. energy: -0.543 local terms energy: -159.477761 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -592.519487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.519487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.705855 (E_RNA) where: Base-Base interactions energy: -435.669 where: short stacking energy: -165.329 Base-Backbone interact. energy: -0.001 local terms energy: -157.036209 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -34.822 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -588.770284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.770284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.869957 (E_RNA) where: Base-Base interactions energy: -432.208 where: short stacking energy: -166.793 Base-Backbone interact. energy: -0.002 local terms energy: -156.659665 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -48.804 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: 5, replica: 7 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -589.459845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.459845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.623953 (E_RNA) where: Base-Base interactions energy: -427.319 where: short stacking energy: -163.480 Base-Backbone interact. energy: -0.240 local terms energy: -162.065541 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -51.524 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -565.384553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.384553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.617915 (E_RNA) where: Base-Base interactions energy: -419.732 where: short stacking energy: -156.335 Base-Backbone interact. energy: -0.027 local terms energy: -146.190244 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -560.041960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.041960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.856199 (E_RNA) where: Base-Base interactions energy: -412.969 where: short stacking energy: -157.313 Base-Backbone interact. energy: -0.041 local terms energy: -147.845796 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -49.975 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: 8, replica: 5 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -541.307384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.307384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.971601 (E_RNA) where: Base-Base interactions energy: -402.510 where: short stacking energy: -152.717 Base-Backbone interact. energy: -0.074 local terms energy: -139.387693 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -46.783 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: 9, replica: 1 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -505.962142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.962142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.078659 (E_RNA) where: Base-Base interactions energy: -382.566 where: short stacking energy: -146.128 Base-Backbone interact. energy: -0.707 local terms energy: -123.805881 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -36.993 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -499.125086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.125086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.885351 (E_RNA) where: Base-Base interactions energy: -362.470 where: short stacking energy: -134.756 Base-Backbone interact. energy: 1.272 local terms energy: -141.687330 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -38.399 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: 1, replica: 3 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -605.477312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.477312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.488371 (E_RNA) where: Base-Base interactions energy: -445.818 where: short stacking energy: -174.468 Base-Backbone interact. energy: -0.002 local terms energy: -159.668263 where: bonds (distance) C4'-P energy: -32.263 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -52.515 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: 6 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -588.467810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.467810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.886049 (E_RNA) where: Base-Base interactions energy: -429.260 where: short stacking energy: -164.006 Base-Backbone interact. energy: -0.003 local terms energy: -159.623041 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -47.467 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: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -592.140723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.140723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.347922 (E_RNA) where: Base-Base interactions energy: -438.943 where: short stacking energy: -167.073 Base-Backbone interact. energy: -0.026 local terms energy: -154.234871 where: bonds (distance) C4'-P energy: -31.900 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -47.823 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -589.300563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.300563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.396666 (E_RNA) where: Base-Base interactions energy: -433.151 where: short stacking energy: -162.979 Base-Backbone interact. energy: -0.000 local terms energy: -156.483439 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -28.375 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -589.805511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.805511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.570742 (E_RNA) where: Base-Base interactions energy: -429.616 where: short stacking energy: -170.599 Base-Backbone interact. energy: -0.005 local terms energy: -160.950098 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -51.645 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -581.086046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.086046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.526099 (E_RNA) where: Base-Base interactions energy: -418.692 where: short stacking energy: -165.762 Base-Backbone interact. energy: -0.000 local terms energy: -162.880270 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -559.639287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.639287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.993373 (E_RNA) where: Base-Base interactions energy: -419.274 where: short stacking energy: -165.466 Base-Backbone interact. energy: -0.003 local terms energy: -143.426272 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.710 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -549.817531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.817531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.231051 (E_RNA) where: Base-Base interactions energy: -408.305 where: short stacking energy: -158.111 Base-Backbone interact. energy: -0.003 local terms energy: -141.922486 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -47.020 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -494.810516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.810516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.870042 (E_RNA) where: Base-Base interactions energy: -369.813 where: short stacking energy: -132.770 Base-Backbone interact. energy: -1.049 local terms energy: -125.007506 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -36.915 Dist. restrs. and SS energy: 1.060 (S_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: 311 Temperature: 1.350000 Total energy: -480.862253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.862253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.736862 (E_RNA) where: Base-Base interactions energy: -362.225 where: short stacking energy: -133.334 Base-Backbone interact. energy: 0.945 local terms energy: -123.457020 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -24.405 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -37.102 Dist. restrs. and SS energy: 3.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -608.000344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.000344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.163459 (E_RNA) where: Base-Base interactions energy: -438.659 where: short stacking energy: -167.149 Base-Backbone interact. energy: -0.000 local terms energy: -169.504522 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -604.503615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.503615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.847192 (E_RNA) where: Base-Base interactions energy: -436.305 where: short stacking energy: -164.043 Base-Backbone interact. energy: -0.000 local terms energy: -168.542032 where: bonds (distance) C4'-P energy: -30.906 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -47.287 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -592.142670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.142670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.323292 (E_RNA) where: Base-Base interactions energy: -433.131 where: short stacking energy: -164.372 Base-Backbone interact. energy: -0.156 local terms energy: -159.147835 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -49.713 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -582.943674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.943674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.272613 (E_RNA) where: Base-Base interactions energy: -423.906 where: short stacking energy: -162.280 Base-Backbone interact. energy: -0.001 local terms energy: -159.840866 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.329 (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: 7 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -582.598723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.598723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.707060 (E_RNA) where: Base-Base interactions energy: -432.704 where: short stacking energy: -166.409 Base-Backbone interact. energy: -0.000 local terms energy: -150.002288 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -46.800 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: 6, replica: 4 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -585.026013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.026013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.353488 (E_RNA) where: Base-Base interactions energy: -436.810 where: short stacking energy: -165.325 Base-Backbone interact. energy: -0.007 local terms energy: -148.536534 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -48.709 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: 7, replica: 5 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -568.105727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.105727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.745090 (E_RNA) where: Base-Base interactions energy: -416.390 where: short stacking energy: -160.381 Base-Backbone interact. energy: -0.589 local terms energy: -151.766676 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -47.430 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: 8, replica: 9 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -558.157004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.157004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.289737 (E_RNA) where: Base-Base interactions energy: -418.541 where: short stacking energy: -161.027 Base-Backbone interact. energy: -0.299 local terms energy: -140.447762 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.999 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -484.998637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.998637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.428887 (E_RNA) where: Base-Base interactions energy: -366.093 where: short stacking energy: -137.868 Base-Backbone interact. energy: 3.269 local terms energy: -126.831051 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -16.907 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -37.935 Dist. restrs. and SS energy: 4.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -500.342988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.342988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.825444 (E_RNA) where: Base-Base interactions energy: -387.350 where: short stacking energy: -144.767 Base-Backbone interact. energy: -0.232 local terms energy: -114.244278 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -17.387 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -35.574 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: 3 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -607.917107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.917107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.353317 (E_RNA) where: Base-Base interactions energy: -438.283 where: short stacking energy: -174.648 Base-Backbone interact. energy: -0.005 local terms energy: -170.066014 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -51.522 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -601.855283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.855283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.381794 (E_RNA) where: Base-Base interactions energy: -436.229 where: short stacking energy: -170.722 Base-Backbone interact. energy: -0.001 local terms energy: -166.152460 where: bonds (distance) C4'-P energy: -30.000 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -48.819 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: 3, replica: 6 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -600.237747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.237747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.357311 (E_RNA) where: Base-Base interactions energy: -432.566 where: short stacking energy: -163.629 Base-Backbone interact. energy: -0.004 local terms energy: -167.787072 where: bonds (distance) C4'-P energy: -31.379 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -48.747 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: 2 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -577.979047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.979047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.566653 (E_RNA) where: Base-Base interactions energy: -430.285 where: short stacking energy: -162.884 Base-Backbone interact. energy: -0.156 local terms energy: -149.384920 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -47.116 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.260 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -581.229642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.229642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.661033 (E_RNA) where: Base-Base interactions energy: -435.652 where: short stacking energy: -167.554 Base-Backbone interact. energy: -0.001 local terms energy: -146.008545 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -48.844 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: 4 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -578.503636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.503636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.714906 (E_RNA) where: Base-Base interactions energy: -427.760 where: short stacking energy: -165.479 Base-Backbone interact. energy: -0.002 local terms energy: -150.953633 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -50.514 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: 7, replica: 5 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -563.736388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.736388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.310563 (E_RNA) where: Base-Base interactions energy: -410.779 where: short stacking energy: -155.973 Base-Backbone interact. energy: -0.470 local terms energy: -153.060949 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -49.719 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: 9 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -568.199190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.199190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.045862 (E_RNA) where: Base-Base interactions energy: -415.103 where: short stacking energy: -160.396 Base-Backbone interact. energy: -0.042 local terms energy: -154.338484 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -51.433 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -480.901970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.901970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.350395 (E_RNA) where: Base-Base interactions energy: -350.295 where: short stacking energy: -133.127 Base-Backbone interact. energy: -0.124 local terms energy: -132.466232 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -36.392 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -478.787518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.787518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.566511 (E_RNA) where: Base-Base interactions energy: -356.951 where: short stacking energy: -128.233 Base-Backbone interact. energy: 3.094 local terms energy: -126.709457 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -37.615 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -611.828923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.828923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.928096 (E_RNA) where: Base-Base interactions energy: -444.592 where: short stacking energy: -173.667 Base-Backbone interact. energy: -0.000 local terms energy: -167.335676 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -51.257 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: 8 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -601.006759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.006759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.235083 (E_RNA) where: Base-Base interactions energy: -436.902 where: short stacking energy: -172.181 Base-Backbone interact. energy: -0.042 local terms energy: -164.290825 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -49.481 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: 6 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -597.671426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.671426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.017563 (E_RNA) where: Base-Base interactions energy: -427.368 where: short stacking energy: -168.898 Base-Backbone interact. energy: -0.002 local terms energy: -171.124100 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -32.003 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -579.358466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.358466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.793271 (E_RNA) where: Base-Base interactions energy: -427.945 where: short stacking energy: -169.799 Base-Backbone interact. energy: -0.003 local terms energy: -151.845099 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -48.350 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: 5, replica: 4 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -584.532339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.532339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.841641 (E_RNA) where: Base-Base interactions energy: -437.534 where: short stacking energy: -167.260 Base-Backbone interact. energy: -0.042 local terms energy: -147.265603 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -49.617 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: 6, replica: 7 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -572.676410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.676410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.975808 (E_RNA) where: Base-Base interactions energy: -418.942 where: short stacking energy: -152.819 Base-Backbone interact. energy: -0.003 local terms energy: -154.030696 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -49.903 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: 7, replica: 5 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -555.864146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.864146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.535286 (E_RNA) where: Base-Base interactions energy: -395.701 where: short stacking energy: -151.861 Base-Backbone interact. energy: -0.000 local terms energy: -160.834284 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -565.374699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.374699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.521814 (E_RNA) where: Base-Base interactions energy: -411.750 where: short stacking energy: -153.781 Base-Backbone interact. energy: -0.176 local terms energy: -154.494186 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -497.109816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.109816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.298805 (E_RNA) where: Base-Base interactions energy: -367.771 where: short stacking energy: -141.173 Base-Backbone interact. energy: 0.608 local terms energy: -131.135561 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -40.987 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: 10, replica: 1 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -462.519211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.519211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.392782 (E_RNA) where: Base-Base interactions energy: -353.985 where: short stacking energy: -125.318 Base-Backbone interact. energy: 1.194 local terms energy: -111.601958 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -21.434 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -35.425 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -612.249652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.249652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.431310 (E_RNA) where: Base-Base interactions energy: -438.814 where: short stacking energy: -172.620 Base-Backbone interact. energy: -0.001 local terms energy: -173.615985 where: bonds (distance) C4'-P energy: -32.707 bonds (distance) P-C4' energy: -33.235 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -48.859 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: 6 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -599.699482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.699482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.801493 (E_RNA) where: Base-Base interactions energy: -434.033 where: short stacking energy: -169.897 Base-Backbone interact. energy: -0.632 local terms energy: -165.136695 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -49.734 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: 8 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -588.317950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.317950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.579928 (E_RNA) where: Base-Base interactions energy: -435.803 where: short stacking energy: -168.061 Base-Backbone interact. energy: -0.002 local terms energy: -152.774482 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -586.819646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.819646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.857003 (E_RNA) where: Base-Base interactions energy: -429.597 where: short stacking energy: -171.367 Base-Backbone interact. energy: -0.007 local terms energy: -157.758055 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -577.829151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.829151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.176764 (E_RNA) where: Base-Base interactions energy: -432.124 where: short stacking energy: -160.565 Base-Backbone interact. energy: -0.363 local terms energy: -146.168129 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -50.449 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -572.614687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.614687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.184151 (E_RNA) where: Base-Base interactions energy: -425.758 where: short stacking energy: -165.021 Base-Backbone interact. energy: -0.001 local terms energy: -147.425672 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -48.289 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: 7 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -578.898966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.898966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.769907 (E_RNA) where: Base-Base interactions energy: -419.654 where: short stacking energy: -161.539 Base-Backbone interact. energy: -0.084 local terms energy: -160.032626 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -49.601 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: 9 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -559.870022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.870022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.201680 (E_RNA) where: Base-Base interactions energy: -410.181 where: short stacking energy: -154.016 Base-Backbone interact. energy: 0.180 local terms energy: -151.031813 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -485.761871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.761871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.662245 (E_RNA) where: Base-Base interactions energy: -369.886 where: short stacking energy: -145.155 Base-Backbone interact. energy: 0.228 local terms energy: -127.605567 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -17.519 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -40.084 Dist. restrs. and SS energy: 2.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 8.602 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -484.356810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.356810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.767674 (E_RNA) where: Base-Base interactions energy: -362.834 where: short stacking energy: -134.537 Base-Backbone interact. energy: -1.121 local terms energy: -122.813161 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -10.267 tors. eta vs tors. theta energy: -37.988 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -610.687469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.687469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.729864 (E_RNA) where: Base-Base interactions energy: -442.876 where: short stacking energy: -171.953 Base-Backbone interact. energy: -0.044 local terms energy: -167.810055 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -36.411 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -51.811 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -607.564681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.564681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.746155 (E_RNA) where: Base-Base interactions energy: -439.652 where: short stacking energy: -171.659 Base-Backbone interact. energy: -0.240 local terms energy: -167.854276 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -35.606 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -48.555 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: 4 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -594.767792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.767792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.928399 (E_RNA) where: Base-Base interactions energy: -430.184 where: short stacking energy: -168.005 Base-Backbone interact. energy: -0.002 local terms energy: -165.663847 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -28.278 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -591.517170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.517170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.986256 (E_RNA) where: Base-Base interactions energy: -429.778 where: short stacking energy: -166.744 Base-Backbone interact. energy: -0.009 local terms energy: -162.652486 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -52.321 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -573.693215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.693215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.265240 (E_RNA) where: Base-Base interactions energy: -417.682 where: short stacking energy: -157.517 Base-Backbone interact. energy: -0.002 local terms energy: -156.580744 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -51.386 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: 6, replica: 2 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -576.319509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.319509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.849264 (E_RNA) where: Base-Base interactions energy: -423.249 where: short stacking energy: -162.325 Base-Backbone interact. energy: -0.007 local terms energy: -153.593229 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -32.231 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -49.667 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: 9 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -560.508884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.508884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.149814 (E_RNA) where: Base-Base interactions energy: -416.425 where: short stacking energy: -162.641 Base-Backbone interact. energy: -0.011 local terms energy: -144.721591 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -45.888 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -563.047156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.047156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.352858 (E_RNA) where: Base-Base interactions energy: -410.445 where: short stacking energy: -158.212 Base-Backbone interact. energy: -0.596 local terms energy: -152.311450 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -50.752 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: 9, replica: 1 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -489.130529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.130529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.982145 (E_RNA) where: Base-Base interactions energy: -359.239 where: short stacking energy: -130.707 Base-Backbone interact. energy: -0.874 local terms energy: -130.868914 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -35.840 Dist. restrs. and SS energy: 1.852 (S_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: 316 Temperature: 1.350000 Total energy: -481.365343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.365343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.325305 (E_RNA) where: Base-Base interactions energy: -357.170 where: short stacking energy: -134.485 Base-Backbone interact. energy: -0.210 local terms energy: -126.945565 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -42.286 Dist. restrs. and SS energy: 2.960 (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: 6 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -599.803454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.803454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.975162 (E_RNA) where: Base-Base interactions energy: -442.682 where: short stacking energy: -169.507 Base-Backbone interact. energy: 0.060 local terms energy: -157.407585 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -47.114 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -603.860849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.860849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.185587 (E_RNA) where: Base-Base interactions energy: -437.694 where: short stacking energy: -168.815 Base-Backbone interact. energy: -0.001 local terms energy: -166.962718 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -51.746 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -596.628938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.628938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.970929 (E_RNA) where: Base-Base interactions energy: -435.740 where: short stacking energy: -172.378 Base-Backbone interact. energy: -0.170 local terms energy: -161.647908 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -581.473942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.473942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.753687 (E_RNA) where: Base-Base interactions energy: -436.733 where: short stacking energy: -170.315 Base-Backbone interact. energy: -0.576 local terms energy: -144.444831 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -47.747 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: 317 Temperature: 1.100000 Total energy: -580.713902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.713902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.417407 (E_RNA) where: Base-Base interactions energy: -428.463 where: short stacking energy: -166.469 Base-Backbone interact. energy: -0.001 local terms energy: -153.941127 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -48.301 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -571.268644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.268644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.641799 (E_RNA) where: Base-Base interactions energy: -425.039 where: short stacking energy: -160.305 Base-Backbone interact. energy: -0.043 local terms energy: -146.560077 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -22.934 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -51.108 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: 7, replica: 2 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -569.084557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.084557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.525093 (E_RNA) where: Base-Base interactions energy: -418.093 where: short stacking energy: -163.558 Base-Backbone interact. energy: -0.002 local terms energy: -151.429822 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -50.219 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: 8, replica: 1 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -511.184008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.184008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.081454 (E_RNA) where: Base-Base interactions energy: -383.970 where: short stacking energy: -144.645 Base-Backbone interact. energy: 0.256 local terms energy: -129.367260 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -37.492 Dist. restrs. and SS energy: 1.897 (S_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: 317 Temperature: 1.300000 Total energy: -554.756171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.756171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.171635 (E_RNA) where: Base-Base interactions energy: -403.529 where: short stacking energy: -153.072 Base-Backbone interact. energy: -0.042 local terms energy: -151.601009 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -49.243 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: 10, replica: 10 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -443.012411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.012411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.936748 (E_RNA) where: Base-Base interactions energy: -336.575 where: short stacking energy: -122.701 Base-Backbone interact. energy: -0.245 local terms energy: -113.116472 where: bonds (distance) C4'-P energy: -15.059 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -31.950 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: 1, replica: 6 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -609.636378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.636378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.932865 (E_RNA) where: Base-Base interactions energy: -437.660 where: short stacking energy: -170.771 Base-Backbone interact. energy: -0.001 local terms energy: -172.272114 where: bonds (distance) C4'-P energy: -31.783 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -50.338 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: 2, replica: 4 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -597.707051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.707051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.710712 (E_RNA) where: Base-Base interactions energy: -438.164 where: short stacking energy: -170.769 Base-Backbone interact. energy: -0.002 local terms energy: -160.544227 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -50.356 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: 3, replica: 8 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -594.015880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.015880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.439578 (E_RNA) where: Base-Base interactions energy: -435.656 where: short stacking energy: -171.794 Base-Backbone interact. energy: -0.042 local terms energy: -159.590228 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -51.590 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -585.045435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.045435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.171098 (E_RNA) where: Base-Base interactions energy: -422.005 where: short stacking energy: -165.344 Base-Backbone interact. energy: -0.010 local terms energy: -163.155219 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -50.873 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: 5, replica: 9 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -580.191528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.191528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.496289 (E_RNA) where: Base-Base interactions energy: -426.074 where: short stacking energy: -162.207 Base-Backbone interact. energy: -0.003 local terms energy: -154.419887 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -49.107 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: 6, replica: 5 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -574.125732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.125732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.411095 (E_RNA) where: Base-Base interactions energy: -423.323 where: short stacking energy: -163.502 Base-Backbone interact. energy: -0.003 local terms energy: -151.084282 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -48.449 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: 2 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -573.468832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.468832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.871062 (E_RNA) where: Base-Base interactions energy: -419.733 where: short stacking energy: -159.854 Base-Backbone interact. energy: -0.002 local terms energy: -154.135409 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -526.494050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.494050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.963317 (E_RNA) where: Base-Base interactions energy: -389.871 where: short stacking energy: -150.861 Base-Backbone interact. energy: 2.813 local terms energy: -139.905341 where: bonds (distance) C4'-P energy: -13.259 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -35.855 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -39.221 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: 9, replica: 7 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -550.149150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.149150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.772128 (E_RNA) where: Base-Base interactions energy: -402.048 where: short stacking energy: -152.827 Base-Backbone interact. energy: -0.001 local terms energy: -148.723557 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -46.058 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -455.280776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.280776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.123049 (E_RNA) where: Base-Base interactions energy: -339.824 where: short stacking energy: -127.349 Base-Backbone interact. energy: -0.178 local terms energy: -118.120666 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -35.984 Dist. restrs. and SS energy: 2.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -607.668705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.668705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.932717 (E_RNA) where: Base-Base interactions energy: -434.787 where: short stacking energy: -171.899 Base-Backbone interact. energy: -0.724 local terms energy: -172.421329 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -34.851 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -50.659 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: 8 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -609.235319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.235319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.312188 (E_RNA) where: Base-Base interactions energy: -437.129 where: short stacking energy: -168.919 Base-Backbone interact. energy: -0.001 local terms energy: -172.182408 where: bonds (distance) C4'-P energy: -32.130 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -27.368 tors. eta vs tors. theta energy: -51.037 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: 4 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -596.377875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.377875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.565300 (E_RNA) where: Base-Base interactions energy: -436.113 where: short stacking energy: -165.915 Base-Backbone interact. energy: -0.487 local terms energy: -159.964715 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -50.984 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: 9 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -580.086512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.086512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.517856 (E_RNA) where: Base-Base interactions energy: -429.024 where: short stacking energy: -166.939 Base-Backbone interact. energy: -0.005 local terms energy: -151.488818 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -49.629 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: 5, replica: 3 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -573.053050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.053050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.208047 (E_RNA) where: Base-Base interactions energy: -421.375 where: short stacking energy: -165.817 Base-Backbone interact. energy: -0.486 local terms energy: -151.346780 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -46.920 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: 6, replica: 5 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -567.042352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.042352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.776272 (E_RNA) where: Base-Base interactions energy: -422.585 where: short stacking energy: -160.658 Base-Backbone interact. energy: -0.002 local terms energy: -145.190158 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -47.442 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: 2 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -574.013328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.013328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.161766 (E_RNA) where: Base-Base interactions energy: -430.321 where: short stacking energy: -165.966 Base-Backbone interact. energy: -0.042 local terms energy: -143.798982 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -48.647 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: 8, replica: 7 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -557.385348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.385348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.893333 (E_RNA) where: Base-Base interactions energy: -416.756 where: short stacking energy: -160.601 Base-Backbone interact. energy: -0.002 local terms energy: -141.135529 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -49.684 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: 9, replica: 1 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -514.687812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.687812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.701812 (E_RNA) where: Base-Base interactions energy: -402.098 where: short stacking energy: -145.180 Base-Backbone interact. energy: 0.101 local terms energy: -112.704409 where: bonds (distance) C4'-P energy: -13.413 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -10.204 tors. eta vs tors. theta energy: -36.783 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: 10, replica: 10 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -466.927610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.927610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.030716 (E_RNA) where: Base-Base interactions energy: -342.092 where: short stacking energy: -128.121 Base-Backbone interact. energy: 1.484 local terms energy: -128.422854 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -36.913 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: 1, replica: 8 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -598.747894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.747894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.292760 (E_RNA) where: Base-Base interactions energy: -438.752 where: short stacking energy: -173.297 Base-Backbone interact. energy: -0.002 local terms energy: -160.728839 where: bonds (distance) C4'-P energy: -26.626 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -48.176 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -601.800555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.800555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.971818 (E_RNA) where: Base-Base interactions energy: -437.073 where: short stacking energy: -164.634 Base-Backbone interact. energy: -0.253 local terms energy: -164.645323 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -50.886 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: 4 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -592.650823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.650823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.794861 (E_RNA) where: Base-Base interactions energy: -435.518 where: short stacking energy: -169.572 Base-Backbone interact. energy: -0.009 local terms energy: -157.267714 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -49.892 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: 9 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -585.903531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.903531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.206953 (E_RNA) where: Base-Base interactions energy: -430.195 where: short stacking energy: -162.710 Base-Backbone interact. energy: -0.001 local terms energy: -156.011120 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -49.493 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: 5, replica: 5 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -585.888032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.888032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.486884 (E_RNA) where: Base-Base interactions energy: -414.424 where: short stacking energy: -163.185 Base-Backbone interact. energy: -0.003 local terms energy: -172.060092 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -32.965 flat angles C4'-P-C4' energy: -34.710 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -51.364 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -569.452507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.452507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.147816 (E_RNA) where: Base-Base interactions energy: -415.693 where: short stacking energy: -160.375 Base-Backbone interact. energy: -0.000 local terms energy: -154.454441 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -47.892 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: 320 Temperature: 1.200000 Total energy: -568.611444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.611444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.013298 (E_RNA) where: Base-Base interactions energy: -417.540 where: short stacking energy: -165.755 Base-Backbone interact. energy: -0.000 local terms energy: -151.473259 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -546.190994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.190994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.418057 (E_RNA) where: Base-Base interactions energy: -406.714 where: short stacking energy: -156.677 Base-Backbone interact. energy: -0.011 local terms energy: -139.692952 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -49.998 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: 9, replica: 1 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -507.939825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.939825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.031282 (E_RNA) where: Base-Base interactions energy: -376.063 where: short stacking energy: -134.977 Base-Backbone interact. energy: 0.422 local terms energy: -133.390063 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -39.804 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -462.824284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.824284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.130012 (E_RNA) where: Base-Base interactions energy: -336.706 where: short stacking energy: -130.829 Base-Backbone interact. energy: -0.029 local terms energy: -130.394845 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -39.621 Dist. restrs. and SS energy: 4.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -603.740540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.740540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.071668 (E_RNA) where: Base-Base interactions energy: -436.616 where: short stacking energy: -167.936 Base-Backbone interact. energy: -0.000 local terms energy: -167.455720 where: bonds (distance) C4'-P energy: -33.363 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -602.597374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.597374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.957899 (E_RNA) where: Base-Base interactions energy: -437.250 where: short stacking energy: -170.466 Base-Backbone interact. energy: -0.001 local terms energy: -166.596799 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -52.294 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -590.063656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.063656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.287589 (E_RNA) where: Base-Base interactions energy: -426.720 where: short stacking energy: -162.640 Base-Backbone interact. energy: 0.308 local terms energy: -163.876012 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -50.388 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: 4, replica: 5 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -582.959458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.959458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.248286 (E_RNA) where: Base-Base interactions energy: -429.295 where: short stacking energy: -164.983 Base-Backbone interact. energy: -0.003 local terms energy: -153.950066 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -51.045 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: 9 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -575.983139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.983139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.570750 (E_RNA) where: Base-Base interactions energy: -429.455 where: short stacking energy: -165.586 Base-Backbone interact. energy: -0.056 local terms energy: -147.059357 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -47.266 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: 7 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -579.497521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.497521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.829652 (E_RNA) where: Base-Base interactions energy: -420.846 where: short stacking energy: -164.597 Base-Backbone interact. energy: -0.001 local terms energy: -158.982730 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -32.370 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -47.266 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: 7, replica: 3 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -571.611865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.611865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.100186 (E_RNA) where: Base-Base interactions energy: -422.485 where: short stacking energy: -160.814 Base-Backbone interact. energy: -0.002 local terms energy: -149.612549 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -47.036 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: 8, replica: 2 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -546.171427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.171427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.337790 (E_RNA) where: Base-Base interactions energy: -406.423 where: short stacking energy: -155.056 Base-Backbone interact. energy: -0.108 local terms energy: -139.807077 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -46.770 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: 1 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -480.975220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.975220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.713093 (E_RNA) where: Base-Base interactions energy: -362.382 where: short stacking energy: -127.120 Base-Backbone interact. energy: -0.769 local terms energy: -120.561188 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -12.278 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -39.087 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: 10, replica: 10 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -491.151751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.151751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.200669 (E_RNA) where: Base-Base interactions energy: -362.602 where: short stacking energy: -143.203 Base-Backbone interact. energy: -0.156 local terms energy: -137.669001 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -19.363 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -43.549 Dist. restrs. and SS energy: 9.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -598.680569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.680569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.809934 (E_RNA) where: Base-Base interactions energy: -437.958 where: short stacking energy: -165.205 Base-Backbone interact. energy: -0.157 local terms energy: -160.694247 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -35.527 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -50.757 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: 6 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -598.748950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.748950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.890787 (E_RNA) where: Base-Base interactions energy: -433.195 where: short stacking energy: -168.767 Base-Backbone interact. energy: -0.011 local terms energy: -165.684592 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -50.270 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: 5 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -592.208046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.208046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.439971 (E_RNA) where: Base-Base interactions energy: -430.940 where: short stacking energy: -164.018 Base-Backbone interact. energy: -0.003 local terms energy: -161.497850 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -49.930 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: 4 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -594.623573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.623573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.864435 (E_RNA) where: Base-Base interactions energy: -439.260 where: short stacking energy: -171.696 Base-Backbone interact. energy: -0.001 local terms energy: -155.604341 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -50.475 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: 7 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -577.767187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.767187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.017276 (E_RNA) where: Base-Base interactions energy: -423.572 where: short stacking energy: -158.799 Base-Backbone interact. energy: -0.612 local terms energy: -153.833233 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -47.305 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: 6, replica: 9 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -586.693998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.693998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.133876 (E_RNA) where: Base-Base interactions energy: -422.708 where: short stacking energy: -163.188 Base-Backbone interact. energy: -0.012 local terms energy: -164.979088 where: bonds (distance) C4'-P energy: -28.882 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -563.251625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.251625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.630475 (E_RNA) where: Base-Base interactions energy: -415.868 where: short stacking energy: -157.662 Base-Backbone interact. energy: -0.013 local terms energy: -147.749905 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -49.664 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: 8, replica: 2 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -549.838334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.838334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.373475 (E_RNA) where: Base-Base interactions energy: -411.552 where: short stacking energy: -154.192 Base-Backbone interact. energy: -0.047 local terms energy: -138.775024 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -21.817 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -48.290 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: 9, replica: 10 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -554.502141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.502141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.026291 (E_RNA) where: Base-Base interactions energy: -409.517 where: short stacking energy: -156.987 Base-Backbone interact. energy: -0.002 local terms energy: -147.486532 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -47.242 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.980 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -498.259583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.259583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.083461 (E_RNA) where: Base-Base interactions energy: -361.133 where: short stacking energy: -131.053 Base-Backbone interact. energy: -2.614 local terms energy: -137.336195 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -39.935 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: 1, replica: 8 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -601.986324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.986324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.172783 (E_RNA) where: Base-Base interactions energy: -437.772 where: short stacking energy: -170.394 Base-Backbone interact. energy: -0.001 local terms energy: -164.399189 where: bonds (distance) C4'-P energy: -32.405 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -49.930 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -592.279821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.279821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.424279 (E_RNA) where: Base-Base interactions energy: -438.694 where: short stacking energy: -169.235 Base-Backbone interact. energy: -0.279 local terms energy: -155.806188 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -51.225 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.355 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -597.939550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.939550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.205183 (E_RNA) where: Base-Base interactions energy: -429.114 where: short stacking energy: -167.520 Base-Backbone interact. energy: -0.412 local terms energy: -168.679210 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -50.123 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: 7 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -572.176966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.176966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.521613 (E_RNA) where: Base-Base interactions energy: -419.288 where: short stacking energy: -159.363 Base-Backbone interact. energy: -0.280 local terms energy: -152.953906 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -46.428 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -584.810122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.810122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.971405 (E_RNA) where: Base-Base interactions energy: -420.164 where: short stacking energy: -166.164 Base-Backbone interact. energy: -0.004 local terms energy: -164.804151 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -28.118 tors. eta vs tors. theta energy: -51.188 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: 6, replica: 3 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -572.896747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.896747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.246447 (E_RNA) where: Base-Base interactions energy: -432.953 where: short stacking energy: -167.746 Base-Backbone interact. energy: -0.002 local terms energy: -140.291962 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -50.249 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: 7, replica: 9 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -572.348041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.348041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.611408 (E_RNA) where: Base-Base interactions energy: -419.146 where: short stacking energy: -162.734 Base-Backbone interact. energy: -0.001 local terms energy: -153.464446 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -561.705009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.705009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.045492 (E_RNA) where: Base-Base interactions energy: -422.102 where: short stacking energy: -164.816 Base-Backbone interact. energy: -0.005 local terms energy: -139.939374 where: bonds (distance) C4'-P energy: -16.589 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -46.442 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: 9, replica: 2 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -547.517075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.517075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.734583 (E_RNA) where: Base-Base interactions energy: -406.738 where: short stacking energy: -155.119 Base-Backbone interact. energy: -0.006 local terms energy: -141.431720 where: bonds (distance) C4'-P energy: -13.494 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -482.006762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.006762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.634997 (E_RNA) where: Base-Base interactions energy: -363.048 where: short stacking energy: -132.665 Base-Backbone interact. energy: -1.161 local terms energy: -122.426290 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -14.073 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -40.401 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: 1, replica: 6 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -606.707993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.707993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.916432 (E_RNA) where: Base-Base interactions energy: -443.089 where: short stacking energy: -171.893 Base-Backbone interact. energy: -0.001 local terms energy: -163.826702 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -604.976441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.976441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.253415 (E_RNA) where: Base-Base interactions energy: -435.018 where: short stacking energy: -169.106 Base-Backbone interact. energy: -0.429 local terms energy: -169.805988 where: bonds (distance) C4'-P energy: -31.365 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -35.605 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -52.001 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: 5 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -586.588136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.588136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.221284 (E_RNA) where: Base-Base interactions energy: -431.745 where: short stacking energy: -168.276 Base-Backbone interact. energy: -0.026 local terms energy: -155.450324 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -49.469 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: 4, replica: 7 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -577.273738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.273738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.508091 (E_RNA) where: Base-Base interactions energy: -429.990 where: short stacking energy: -168.348 Base-Backbone interact. energy: -0.001 local terms energy: -147.517274 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -49.875 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: 5, replica: 3 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -574.377431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.377431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.623315 (E_RNA) where: Base-Base interactions energy: -419.716 where: short stacking energy: -166.100 Base-Backbone interact. energy: -0.002 local terms energy: -154.905225 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -48.691 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: 6, replica: 4 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -578.295276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.295276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.912712 (E_RNA) where: Base-Base interactions energy: -422.046 where: short stacking energy: -169.247 Base-Backbone interact. energy: -0.000 local terms energy: -156.865951 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -51.379 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: 9 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -569.622735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.622735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.151312 (E_RNA) where: Base-Base interactions energy: -426.900 where: short stacking energy: -167.224 Base-Backbone interact. energy: -0.003 local terms energy: -143.248503 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -50.683 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: 8, replica: 10 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -563.728333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.728333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.902009 (E_RNA) where: Base-Base interactions energy: -418.110 where: short stacking energy: -159.233 Base-Backbone interact. energy: 0.296 local terms energy: -146.198714 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -542.729994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.729994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.381642 (E_RNA) where: Base-Base interactions energy: -415.433 where: short stacking energy: -161.672 Base-Backbone interact. energy: -0.037 local terms energy: -127.911513 where: bonds (distance) C4'-P energy: -15.132 bonds (distance) P-C4' energy: -14.521 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -49.175 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: 1 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -508.244296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.244296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.649920 (E_RNA) where: Base-Base interactions energy: -376.232 where: short stacking energy: -140.872 Base-Backbone interact. energy: -0.908 local terms energy: -131.509353 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -39.276 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: 1, replica: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -608.425909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.425909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.658538 (E_RNA) where: Base-Base interactions energy: -442.484 where: short stacking energy: -170.446 Base-Backbone interact. energy: -0.041 local terms energy: -167.292155 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -51.753 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.159 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -600.319535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.319535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.453952 (E_RNA) where: Base-Base interactions energy: -436.291 where: short stacking energy: -171.174 Base-Backbone interact. energy: -0.004 local terms energy: -164.159659 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -50.323 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: 5 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -588.929297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.929297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.108438 (E_RNA) where: Base-Base interactions energy: -422.778 where: short stacking energy: -163.019 Base-Backbone interact. energy: -0.002 local terms energy: -166.327578 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -578.378990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.378990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.742219 (E_RNA) where: Base-Base interactions energy: -421.243 where: short stacking energy: -159.729 Base-Backbone interact. energy: -0.001 local terms energy: -157.498009 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -33.666 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -48.395 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: 325 Temperature: 1.100000 Total energy: -570.355725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.355725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.264151 (E_RNA) where: Base-Base interactions energy: -429.444 where: short stacking energy: -168.621 Base-Backbone interact. energy: -0.280 local terms energy: -141.539993 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -46.730 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -577.835334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.835334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.176353 (E_RNA) where: Base-Base interactions energy: -418.482 where: short stacking energy: -166.813 Base-Backbone interact. energy: -0.003 local terms energy: -159.691814 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -51.715 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: 7, replica: 4 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -568.869385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.869385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.174280 (E_RNA) where: Base-Base interactions energy: -422.753 where: short stacking energy: -164.310 Base-Backbone interact. energy: -0.001 local terms energy: -146.420198 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -48.676 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: 8, replica: 2 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -561.495357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.495357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.036493 (E_RNA) where: Base-Base interactions energy: -416.231 where: short stacking energy: -161.664 Base-Backbone interact. energy: -0.004 local terms energy: -145.800832 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -48.014 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: 10 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -549.816723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.816723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.511835 (E_RNA) where: Base-Base interactions energy: -402.869 where: short stacking energy: -155.677 Base-Backbone interact. energy: -0.010 local terms energy: -148.036598 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -493.671458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.671458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.688894 (E_RNA) where: Base-Base interactions energy: -371.811 where: short stacking energy: -135.394 Base-Backbone interact. energy: 4.008 local terms energy: -127.885240 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -37.619 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: 1, replica: 8 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -601.664973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.664973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.925414 (E_RNA) where: Base-Base interactions energy: -437.737 where: short stacking energy: -169.560 Base-Backbone interact. energy: -0.001 local terms energy: -164.188182 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -33.152 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -49.198 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: 6 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -601.253718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.253718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.424951 (E_RNA) where: Base-Base interactions energy: -439.849 where: short stacking energy: -171.720 Base-Backbone interact. energy: -0.000 local terms energy: -162.194633 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -51.920 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -597.302927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.302927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.604318 (E_RNA) where: Base-Base interactions energy: -432.455 where: short stacking energy: -170.672 Base-Backbone interact. energy: -0.044 local terms energy: -165.105852 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -37.285 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -50.920 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: 326 Temperature: 1.050000 Total energy: -570.733230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.733230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.082736 (E_RNA) where: Base-Base interactions energy: -428.508 where: short stacking energy: -161.376 Base-Backbone interact. energy: -0.007 local terms energy: -142.568171 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -47.838 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -573.707637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.707637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.007117 (E_RNA) where: Base-Base interactions energy: -427.307 where: short stacking energy: -168.661 Base-Backbone interact. energy: -0.001 local terms energy: -146.699358 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -33.166 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -45.691 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -573.913509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.913509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.426697 (E_RNA) where: Base-Base interactions energy: -423.297 where: short stacking energy: -164.894 Base-Backbone interact. energy: -0.003 local terms energy: -151.655629 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -19.898 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -572.070413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.070413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.320733 (E_RNA) where: Base-Base interactions energy: -425.705 where: short stacking energy: -163.276 Base-Backbone interact. energy: -0.158 local terms energy: -146.457833 where: bonds (distance) C4'-P energy: -16.312 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -47.083 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: 8, replica: 4 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -551.912985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.912985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.554061 (E_RNA) where: Base-Base interactions energy: -409.798 where: short stacking energy: -158.452 Base-Backbone interact. energy: -0.001 local terms energy: -142.754963 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -49.211 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: 10 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -557.982162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.982162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.677997 (E_RNA) where: Base-Base interactions energy: -409.072 where: short stacking energy: -158.372 Base-Backbone interact. energy: -0.588 local terms energy: -149.017805 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -48.825 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -466.211298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.211298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.611905 (E_RNA) where: Base-Base interactions energy: -342.876 where: short stacking energy: -121.296 Base-Backbone interact. energy: -2.379 local terms energy: -123.357199 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -34.330 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: 1, replica: 8 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -609.357168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.357168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.630109 (E_RNA) where: Base-Base interactions energy: -445.226 where: short stacking energy: -171.858 Base-Backbone interact. energy: -0.002 local terms energy: -164.401783 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -33.050 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -49.923 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: 5 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -590.682147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.682147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.868207 (E_RNA) where: Base-Base interactions energy: -431.903 where: short stacking energy: -167.731 Base-Backbone interact. energy: -0.041 local terms energy: -158.923987 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -28.162 tors. eta vs tors. theta energy: -47.406 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: 6 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -596.884133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.884133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.040360 (E_RNA) where: Base-Base interactions energy: -427.940 where: short stacking energy: -163.210 Base-Backbone interact. energy: -0.293 local terms energy: -168.807159 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -587.216037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.216037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.625374 (E_RNA) where: Base-Base interactions energy: -429.648 where: short stacking energy: -168.172 Base-Backbone interact. energy: -0.002 local terms energy: -162.485829 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.510 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -569.842138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.842138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.325895 (E_RNA) where: Base-Base interactions energy: -417.438 where: short stacking energy: -157.727 Base-Backbone interact. energy: -0.003 local terms energy: -152.884831 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -48.277 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: 6, replica: 2 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -575.391092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.391092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.510980 (E_RNA) where: Base-Base interactions energy: -422.493 where: short stacking energy: -161.040 Base-Backbone interact. energy: -0.123 local terms energy: -152.895159 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -49.948 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: 9 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -564.492293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.492293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.865830 (E_RNA) where: Base-Base interactions energy: -404.750 where: short stacking energy: -151.306 Base-Backbone interact. energy: -0.005 local terms energy: -160.110315 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -49.141 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: 8, replica: 4 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -567.121294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.121294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.168297 (E_RNA) where: Base-Base interactions energy: -420.591 where: short stacking energy: -156.617 Base-Backbone interact. energy: -0.002 local terms energy: -148.200045 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: 0.047 (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: 10 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -547.352875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.352875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.537944 (E_RNA) where: Base-Base interactions energy: -420.295 where: short stacking energy: -159.279 Base-Backbone interact. energy: -0.013 local terms energy: -127.229907 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -46.088 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: 10, replica: 1 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -462.589953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.589953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.048919 (E_RNA) where: Base-Base interactions energy: -356.242 where: short stacking energy: -131.011 Base-Backbone interact. energy: 0.417 local terms energy: -114.224233 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -7.935 tors. eta vs tors. theta energy: -37.014 Dist. restrs. and SS energy: 7.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -599.644511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.644511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.108404 (E_RNA) where: Base-Base interactions energy: -433.387 where: short stacking energy: -172.092 Base-Backbone interact. energy: -0.000 local terms energy: -166.720557 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -50.947 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -596.585308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.585308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.905888 (E_RNA) where: Base-Base interactions energy: -432.280 where: short stacking energy: -173.151 Base-Backbone interact. energy: -0.001 local terms energy: -164.625223 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -595.265954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.265954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.518806 (E_RNA) where: Base-Base interactions energy: -440.544 where: short stacking energy: -168.222 Base-Backbone interact. energy: -0.281 local terms energy: -154.709613 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -592.356894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.356894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.764061 (E_RNA) where: Base-Base interactions energy: -430.334 where: short stacking energy: -166.743 Base-Backbone interact. energy: -0.290 local terms energy: -162.140928 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -49.699 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: 5, replica: 2 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -587.185414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.185414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.690551 (E_RNA) where: Base-Base interactions energy: -429.811 where: short stacking energy: -162.406 Base-Backbone interact. energy: -0.413 local terms energy: -157.465938 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -48.856 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: 328 Temperature: 1.150000 Total energy: -568.660637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.660637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.195230 (E_RNA) where: Base-Base interactions energy: -418.301 where: short stacking energy: -165.206 Base-Backbone interact. energy: -0.013 local terms energy: -150.881577 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -50.358 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: 7, replica: 4 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -568.109552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.109552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.504287 (E_RNA) where: Base-Base interactions energy: -413.305 where: short stacking energy: -151.127 Base-Backbone interact. energy: -0.001 local terms energy: -155.197593 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -31.810 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -50.064 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: 9 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -548.198267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.198267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.962337 (E_RNA) where: Base-Base interactions energy: -408.609 where: short stacking energy: -156.057 Base-Backbone interact. energy: -0.008 local terms energy: -140.691338 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -541.520860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.520860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.086539 (E_RNA) where: Base-Base interactions energy: -395.904 where: short stacking energy: -153.677 Base-Backbone interact. energy: -0.057 local terms energy: -146.126240 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -47.481 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: 10, replica: 1 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -477.535242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.535242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.415394 (E_RNA) where: Base-Base interactions energy: -366.894 where: short stacking energy: -131.090 Base-Backbone interact. energy: -0.214 local terms energy: -111.307373 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -12.373 flat angles C4'-P-C4' energy: -23.160 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -37.820 Dist. restrs. and SS energy: 0.880 (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: 5 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -606.293466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.293466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.430184 (E_RNA) where: Base-Base interactions energy: -438.614 where: short stacking energy: -169.437 Base-Backbone interact. energy: -0.002 local terms energy: -167.813840 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -29.802 tors. eta vs tors. theta energy: -48.221 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -598.576828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.576828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.040366 (E_RNA) where: Base-Base interactions energy: -435.591 where: short stacking energy: -166.655 Base-Backbone interact. energy: -0.001 local terms energy: -165.566549 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -33.899 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -52.216 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.119 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -603.700925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.700925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.969594 (E_RNA) where: Base-Base interactions energy: -439.687 where: short stacking energy: -174.833 Base-Backbone interact. energy: -0.239 local terms energy: -164.043622 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -52.296 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: 2 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -591.309135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.309135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.676577 (E_RNA) where: Base-Base interactions energy: -431.117 where: short stacking energy: -167.903 Base-Backbone interact. energy: -0.000 local terms energy: -161.351195 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -582.388213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.388213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.997414 (E_RNA) where: Base-Base interactions energy: -428.451 where: short stacking energy: -167.022 Base-Backbone interact. energy: -0.041 local terms energy: -154.505054 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -50.671 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -573.625845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.625845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.750963 (E_RNA) where: Base-Base interactions energy: -416.989 where: short stacking energy: -154.755 Base-Backbone interact. energy: -0.908 local terms energy: -156.129475 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -46.180 Dist. restrs. and SS energy: 0.125 (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: 7 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -553.649070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.649070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.120247 (E_RNA) where: Base-Base interactions energy: -407.817 where: short stacking energy: -151.910 Base-Backbone interact. energy: -0.013 local terms energy: -146.289752 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -48.278 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: 8, replica: 10 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -544.443532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.443532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.706556 (E_RNA) where: Base-Base interactions energy: -411.197 where: short stacking energy: -154.552 Base-Backbone interact. energy: -0.003 local terms energy: -133.901605 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -47.655 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -556.305535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.305535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.997044 (E_RNA) where: Base-Base interactions energy: -417.744 where: short stacking energy: -165.007 Base-Backbone interact. energy: -0.011 local terms energy: -139.242476 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -48.834 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: 10, replica: 1 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -505.458022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.458022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.006059 (E_RNA) where: Base-Base interactions energy: -377.377 where: short stacking energy: -136.849 Base-Backbone interact. energy: 3.475 local terms energy: -134.103728 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -39.874 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -603.165158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.165158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.396934 (E_RNA) where: Base-Base interactions energy: -435.855 where: short stacking energy: -168.359 Base-Backbone interact. energy: -0.001 local terms energy: -167.540614 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -33.412 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -26.820 tors. eta vs tors. theta energy: -48.061 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: 5 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -595.754343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.754343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.196310 (E_RNA) where: Base-Base interactions energy: -437.757 where: short stacking energy: -171.321 Base-Backbone interact. energy: -0.239 local terms energy: -158.200416 where: bonds (distance) C4'-P energy: -29.110 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -48.672 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: 3, replica: 8 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -585.737192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.737192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.311976 (E_RNA) where: Base-Base interactions energy: -433.356 where: short stacking energy: -168.020 Base-Backbone interact. energy: -0.003 local terms energy: -152.952879 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -50.606 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: 2 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -579.891156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.891156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.313450 (E_RNA) where: Base-Base interactions energy: -433.061 where: short stacking energy: -171.228 Base-Backbone interact. energy: -0.000 local terms energy: -147.304642 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -47.219 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -571.998167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.998167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.147062 (E_RNA) where: Base-Base interactions energy: -424.897 where: short stacking energy: -160.097 Base-Backbone interact. energy: -0.003 local terms energy: -148.692888 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.446 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -565.299524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.299524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.402215 (E_RNA) where: Base-Base interactions energy: -432.011 where: short stacking energy: -171.655 Base-Backbone interact. energy: -0.051 local terms energy: -134.339787 where: bonds (distance) C4'-P energy: -15.022 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -49.928 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: 7, replica: 10 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -536.390261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.390261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.192514 (E_RNA) where: Base-Base interactions energy: -401.776 where: short stacking energy: -155.763 Base-Backbone interact. energy: -0.019 local terms energy: -135.397631 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -43.807 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: 8, replica: 7 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -554.546493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.546493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.792795 (E_RNA) where: Base-Base interactions energy: -407.400 where: short stacking energy: -156.244 Base-Backbone interact. energy: -0.004 local terms energy: -147.389225 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -47.944 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: 9, replica: 1 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -498.995714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.995714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.201699 (E_RNA) where: Base-Base interactions energy: -369.609 where: short stacking energy: -136.861 Base-Backbone interact. energy: -0.575 local terms energy: -131.017191 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -40.032 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: 9 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -545.746648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.746648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.466235 (E_RNA) where: Base-Base interactions energy: -402.753 where: short stacking energy: -160.001 Base-Backbone interact. energy: -0.001 local terms energy: -143.712755 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -48.965 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: 1, replica: 3 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -611.001860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.001860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.194623 (E_RNA) where: Base-Base interactions energy: -442.532 where: short stacking energy: -173.098 Base-Backbone interact. energy: -0.003 local terms energy: -168.660130 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: -50.648 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -598.521975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.521975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.813511 (E_RNA) where: Base-Base interactions energy: -436.103 where: short stacking energy: -167.508 Base-Backbone interact. energy: -0.000 local terms energy: -162.710535 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -48.739 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: 3, replica: 5 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -588.589310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.589310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.891245 (E_RNA) where: Base-Base interactions energy: -434.401 where: short stacking energy: -165.458 Base-Backbone interact. energy: -0.238 local terms energy: -154.251597 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -48.345 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: 6 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -586.351694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.351694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.597671 (E_RNA) where: Base-Base interactions energy: -443.188 where: short stacking energy: -168.664 Base-Backbone interact. energy: -0.450 local terms energy: -142.960344 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -585.994141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.994141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.109576 (E_RNA) where: Base-Base interactions energy: -436.362 where: short stacking energy: -166.954 Base-Backbone interact. energy: -0.002 local terms energy: -149.745431 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -45.669 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: 6, replica: 10 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -557.551818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.551818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.092299 (E_RNA) where: Base-Base interactions energy: -425.813 where: short stacking energy: -166.733 Base-Backbone interact. energy: -0.001 local terms energy: -133.637113 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -43.711 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.358 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -561.422130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.422130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.756630 (E_RNA) where: Base-Base interactions energy: -415.615 where: short stacking energy: -160.760 Base-Backbone interact. energy: -0.006 local terms energy: -146.136073 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -49.260 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: 8, replica: 7 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -563.844987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.844987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.213943 (E_RNA) where: Base-Base interactions energy: -425.809 where: short stacking energy: -164.453 Base-Backbone interact. energy: -0.004 local terms energy: -138.401696 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -50.374 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: 9, replica: 1 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -495.745179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.745179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.059751 (E_RNA) where: Base-Base interactions energy: -372.400 where: short stacking energy: -138.720 Base-Backbone interact. energy: 1.228 local terms energy: -126.887392 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -38.314 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: 10, replica: 9 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -550.286802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.286802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.785203 (E_RNA) where: Base-Base interactions energy: -410.709 where: short stacking energy: -158.599 Base-Backbone interact. energy: -0.129 local terms energy: -139.947300 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -49.198 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: 1, replica: 3 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -610.420413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.420413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.549769 (E_RNA) where: Base-Base interactions energy: -444.228 where: short stacking energy: -175.573 Base-Backbone interact. energy: -0.139 local terms energy: -166.182884 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -50.928 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: 8 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -597.907180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.907180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.462361 (E_RNA) where: Base-Base interactions energy: -433.172 where: short stacking energy: -164.134 Base-Backbone interact. energy: -0.003 local terms energy: -165.287441 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -51.652 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: 3, replica: 5 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -590.194559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.194559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.729116 (E_RNA) where: Base-Base interactions energy: -423.593 where: short stacking energy: -162.668 Base-Backbone interact. energy: -0.000 local terms energy: -167.135524 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -50.254 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: 6 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -589.153849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.153849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.257570 (E_RNA) where: Base-Base interactions energy: -442.608 where: short stacking energy: -170.775 Base-Backbone interact. energy: -0.002 local terms energy: -146.648386 where: bonds (distance) C4'-P energy: -16.163 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -550.639771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.639771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.084151 (E_RNA) where: Base-Base interactions energy: -414.371 where: short stacking energy: -160.095 Base-Backbone interact. energy: -0.001 local terms energy: -136.711881 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -45.811 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: 2 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -566.648352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.648352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.088936 (E_RNA) where: Base-Base interactions energy: -415.786 where: short stacking energy: -161.598 Base-Backbone interact. energy: -0.044 local terms energy: -151.492586 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -47.359 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -568.156967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.156967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.463031 (E_RNA) where: Base-Base interactions energy: -416.814 where: short stacking energy: -160.720 Base-Backbone interact. energy: -0.122 local terms energy: -151.527313 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -48.169 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: 8, replica: 4 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -548.651545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.651545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.977659 (E_RNA) where: Base-Base interactions energy: -416.632 where: short stacking energy: -164.730 Base-Backbone interact. energy: -0.002 local terms energy: -132.343900 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -48.953 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: 9, replica: 9 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -546.900244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.900244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.095769 (E_RNA) where: Base-Base interactions energy: -410.144 where: short stacking energy: -155.671 Base-Backbone interact. energy: -0.575 local terms energy: -137.353218 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -48.131 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -485.645549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.645549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.138641 (E_RNA) where: Base-Base interactions energy: -364.391 where: short stacking energy: -133.550 Base-Backbone interact. energy: -1.184 local terms energy: -122.563531 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -35.503 Dist. restrs. and SS energy: 2.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -604.108132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.108132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.244845 (E_RNA) where: Base-Base interactions energy: -438.328 where: short stacking energy: -172.321 Base-Backbone interact. energy: -0.001 local terms energy: -165.915084 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -33.738 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -51.086 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -594.177084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.177084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.281504 (E_RNA) where: Base-Base interactions energy: -436.919 where: short stacking energy: -169.326 Base-Backbone interact. energy: -0.163 local terms energy: -157.199573 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -48.300 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -597.214363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.214363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.304933 (E_RNA) where: Base-Base interactions energy: -439.582 where: short stacking energy: -167.169 Base-Backbone interact. energy: -0.044 local terms energy: -157.678484 where: bonds (distance) C4'-P energy: -33.264 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -51.078 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: 6 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -591.976383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.976383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.193568 (E_RNA) where: Base-Base interactions energy: -431.298 where: short stacking energy: -166.654 Base-Backbone interact. energy: -0.001 local terms energy: -160.894855 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -47.476 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: 10 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -567.040362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.040362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.470429 (E_RNA) where: Base-Base interactions energy: -425.571 where: short stacking energy: -161.996 Base-Backbone interact. energy: -0.125 local terms energy: -143.191644 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -47.349 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.417 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -559.706592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.706592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.904324 (E_RNA) where: Base-Base interactions energy: -420.692 where: short stacking energy: -162.484 Base-Backbone interact. energy: -0.286 local terms energy: -138.926360 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -49.195 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: 2 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -564.111788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.111788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.383309 (E_RNA) where: Base-Base interactions energy: -418.956 where: short stacking energy: -155.742 Base-Backbone interact. energy: -0.002 local terms energy: -145.536333 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -46.802 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -552.426897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.426897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.865041 (E_RNA) where: Base-Base interactions energy: -411.062 where: short stacking energy: -158.242 Base-Backbone interact. energy: -0.001 local terms energy: -142.137553 where: bonds (distance) C4'-P energy: -13.570 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -552.515566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.515566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.986083 (E_RNA) where: Base-Base interactions energy: -415.777 where: short stacking energy: -162.559 Base-Backbone interact. energy: -0.004 local terms energy: -137.211974 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -48.118 Dist. restrs. and SS energy: 0.471 (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: 1 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -493.219804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.219804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.288571 (E_RNA) where: Base-Base interactions energy: -369.436 where: short stacking energy: -142.575 Base-Backbone interact. energy: -0.177 local terms energy: -124.675504 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -37.863 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -606.982166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.982166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.517535 (E_RNA) where: Base-Base interactions energy: -443.405 where: short stacking energy: -170.471 Base-Backbone interact. energy: -0.043 local terms energy: -164.068939 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -47.924 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: 2, replica: 3 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -593.686777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.686777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.071210 (E_RNA) where: Base-Base interactions energy: -437.689 where: short stacking energy: -166.673 Base-Backbone interact. energy: -0.001 local terms energy: -156.455635 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -581.287406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.287406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.386219 (E_RNA) where: Base-Base interactions energy: -438.273 where: short stacking energy: -163.519 Base-Backbone interact. energy: -0.174 local terms energy: -142.938995 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -48.785 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: 5 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -591.945283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.945283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.582298 (E_RNA) where: Base-Base interactions energy: -432.220 where: short stacking energy: -167.990 Base-Backbone interact. energy: -0.001 local terms energy: -160.361724 where: bonds (distance) C4'-P energy: -27.429 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -50.463 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: 5, replica: 7 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -577.124683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.124683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.373830 (E_RNA) where: Base-Base interactions energy: -427.016 where: short stacking energy: -165.384 Base-Backbone interact. energy: -0.240 local terms energy: -150.118056 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -46.938 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: 10 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -544.357500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.357500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.807123 (E_RNA) where: Base-Base interactions energy: -409.228 where: short stacking energy: -157.939 Base-Backbone interact. energy: -0.125 local terms energy: -135.454541 where: bonds (distance) C4'-P energy: -11.782 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -48.384 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: 7, replica: 2 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -567.954605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.954605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.070120 (E_RNA) where: Base-Base interactions energy: -419.143 where: short stacking energy: -156.583 Base-Backbone interact. energy: -0.053 local terms energy: -148.874511 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -46.188 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: 8, replica: 4 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -562.339508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.339508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.673481 (E_RNA) where: Base-Base interactions energy: -424.529 where: short stacking energy: -162.644 Base-Backbone interact. energy: -0.000 local terms energy: -140.438421 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -46.936 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.294 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -551.990137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.990137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.581526 (E_RNA) where: Base-Base interactions energy: -400.420 where: short stacking energy: -158.076 Base-Backbone interact. energy: -0.070 local terms energy: -152.091070 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -45.788 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: 10, replica: 1 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -506.394791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.394791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.129083 (E_RNA) where: Base-Base interactions energy: -375.231 where: short stacking energy: -138.758 Base-Backbone interact. energy: -0.529 local terms energy: -131.368808 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -39.364 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: 1, replica: 8 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -607.211763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.211763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.360770 (E_RNA) where: Base-Base interactions energy: -439.743 where: short stacking energy: -172.651 Base-Backbone interact. energy: -0.216 local terms energy: -167.401965 where: bonds (distance) C4'-P energy: -29.573 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -34.717 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -592.923649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.923649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.328243 (E_RNA) where: Base-Base interactions energy: -435.459 where: short stacking energy: -169.953 Base-Backbone interact. energy: -0.280 local terms energy: -157.589425 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -50.808 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: 3, replica: 6 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -582.643244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.643244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.921562 (E_RNA) where: Base-Base interactions energy: -438.500 where: short stacking energy: -167.799 Base-Backbone interact. energy: -0.083 local terms energy: -144.338542 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -598.256563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.256563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.748147 (E_RNA) where: Base-Base interactions energy: -435.888 where: short stacking energy: -169.791 Base-Backbone interact. energy: -0.247 local terms energy: -162.612886 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -51.133 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -572.922124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.922124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.406463 (E_RNA) where: Base-Base interactions energy: -426.530 where: short stacking energy: -169.537 Base-Backbone interact. energy: -0.001 local terms energy: -146.875263 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -48.379 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: 6, replica: 2 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -583.947757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.947757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.233706 (E_RNA) where: Base-Base interactions energy: -438.041 where: short stacking energy: -168.912 Base-Backbone interact. energy: -0.002 local terms energy: -146.190816 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -50.202 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: 10 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -533.849950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.849950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.400174 (E_RNA) where: Base-Base interactions energy: -390.257 where: short stacking energy: -148.365 Base-Backbone interact. energy: -0.156 local terms energy: -143.986198 where: bonds (distance) C4'-P energy: -15.033 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -45.991 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: 8, replica: 9 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -556.029943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.029943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.415132 (E_RNA) where: Base-Base interactions energy: -414.607 where: short stacking energy: -153.814 Base-Backbone interact. energy: -0.003 local terms energy: -141.805014 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -45.332 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: 9, replica: 4 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -549.931482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.931482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.419073 (E_RNA) where: Base-Base interactions energy: -406.568 where: short stacking energy: -156.350 Base-Backbone interact. energy: -0.158 local terms energy: -143.693075 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -14.268 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -47.071 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: 335 Temperature: 1.350000 Total energy: -486.499828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.499828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.994609 (E_RNA) where: Base-Base interactions energy: -365.135 where: short stacking energy: -134.366 Base-Backbone interact. energy: -0.988 local terms energy: -124.871777 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -33.526 Dist. restrs. and SS energy: 4.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -609.381547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.381547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.914232 (E_RNA) where: Base-Base interactions energy: -437.802 where: short stacking energy: -166.705 Base-Backbone interact. energy: -0.000 local terms energy: -172.111872 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -51.173 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: 2, replica: 3 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -590.278181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.278181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.439555 (E_RNA) where: Base-Base interactions energy: -426.924 where: short stacking energy: -156.134 Base-Backbone interact. energy: -0.002 local terms energy: -163.513924 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -47.674 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -591.605100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.605100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.807781 (E_RNA) where: Base-Base interactions energy: -433.810 where: short stacking energy: -166.318 Base-Backbone interact. energy: -0.212 local terms energy: -157.785370 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -51.460 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -580.349833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.349833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.498528 (E_RNA) where: Base-Base interactions energy: -431.836 where: short stacking energy: -162.692 Base-Backbone interact. energy: -0.001 local terms energy: -148.661274 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -578.270598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.270598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.558002 (E_RNA) where: Base-Base interactions energy: -422.856 where: short stacking energy: -158.788 Base-Backbone interact. energy: -0.240 local terms energy: -155.462094 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -47.664 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -572.756639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.756639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.398679 (E_RNA) where: Base-Base interactions energy: -425.057 where: short stacking energy: -166.657 Base-Backbone interact. energy: -0.003 local terms energy: -148.338498 where: bonds (distance) C4'-P energy: -17.050 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -49.265 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: 7, replica: 9 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -560.004245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.004245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.521034 (E_RNA) where: Base-Base interactions energy: -414.013 where: short stacking energy: -155.859 Base-Backbone interact. energy: 0.329 local terms energy: -146.837151 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -51.705 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: 8, replica: 10 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -543.179960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.179960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.517110 (E_RNA) where: Base-Base interactions energy: -414.133 where: short stacking energy: -158.246 Base-Backbone interact. energy: -0.043 local terms energy: -129.340980 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -14.096 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -46.539 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: 9, replica: 4 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -560.184329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.184329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.276113 (E_RNA) where: Base-Base interactions energy: -412.298 where: short stacking energy: -151.116 Base-Backbone interact. energy: -0.003 local terms energy: -147.974428 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -48.022 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: 10, replica: 1 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -489.205696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.205696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.992855 (E_RNA) where: Base-Base interactions energy: -364.090 where: short stacking energy: -126.378 Base-Backbone interact. energy: 1.456 local terms energy: -127.359031 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -37.184 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: 1, replica: 8 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -605.186987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.186987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.308118 (E_RNA) where: Base-Base interactions energy: -437.522 where: short stacking energy: -170.787 Base-Backbone interact. energy: -0.001 local terms energy: -167.784789 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -33.693 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -51.854 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: 5 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -597.662096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.662096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.857388 (E_RNA) where: Base-Base interactions energy: -432.134 where: short stacking energy: -161.203 Base-Backbone interact. energy: -0.156 local terms energy: -165.567589 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -27.599 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -589.756935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.756935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.364488 (E_RNA) where: Base-Base interactions energy: -424.559 where: short stacking energy: -160.333 Base-Backbone interact. energy: -0.001 local terms energy: -165.956689 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -47.433 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -590.473907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.473907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.026797 (E_RNA) where: Base-Base interactions energy: -428.708 where: short stacking energy: -166.337 Base-Backbone interact. energy: -0.787 local terms energy: -161.532414 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -49.986 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: 6 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -581.676869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.676869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.918897 (E_RNA) where: Base-Base interactions energy: -421.327 where: short stacking energy: -162.178 Base-Backbone interact. energy: -0.616 local terms energy: -159.976292 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -576.035166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.035166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.474637 (E_RNA) where: Base-Base interactions energy: -422.614 where: short stacking energy: -165.189 Base-Backbone interact. energy: -0.001 local terms energy: -153.860102 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -49.577 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: 9 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -559.410930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.410930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.744605 (E_RNA) where: Base-Base interactions energy: -411.347 where: short stacking energy: -158.755 Base-Backbone interact. energy: -0.003 local terms energy: -148.395205 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -45.477 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: 8, replica: 4 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -540.589104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.589104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.331901 (E_RNA) where: Base-Base interactions energy: -405.929 where: short stacking energy: -156.914 Base-Backbone interact. energy: -0.005 local terms energy: -135.397491 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -49.259 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: 9, replica: 10 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -527.414434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.414434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.830272 (E_RNA) where: Base-Base interactions energy: -395.233 where: short stacking energy: -146.025 Base-Backbone interact. energy: -0.341 local terms energy: -132.562905 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -41.986 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -496.283664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.283664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.072625 (E_RNA) where: Base-Base interactions energy: -371.289 where: short stacking energy: -139.123 Base-Backbone interact. energy: 3.598 local terms energy: -130.381945 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -19.323 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -41.568 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -606.052562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.052562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.295429 (E_RNA) where: Base-Base interactions energy: -442.042 where: short stacking energy: -171.311 Base-Backbone interact. energy: -0.049 local terms energy: -164.204442 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -50.414 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: 5 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -602.923923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.923923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.078121 (E_RNA) where: Base-Base interactions energy: -439.282 where: short stacking energy: -169.393 Base-Backbone interact. energy: -0.002 local terms energy: -163.794467 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -35.967 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -49.734 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: 338 Temperature: 1.000000 Total energy: -588.754317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.754317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.936225 (E_RNA) where: Base-Base interactions energy: -427.412 where: short stacking energy: -167.515 Base-Backbone interact. energy: -0.000 local terms energy: -161.523910 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -49.349 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: 4, replica: 3 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -586.062659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.062659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.285965 (E_RNA) where: Base-Base interactions energy: -431.491 where: short stacking energy: -169.764 Base-Backbone interact. energy: -0.207 local terms energy: -154.587420 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -577.592691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.592691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.818911 (E_RNA) where: Base-Base interactions energy: -422.754 where: short stacking energy: -163.356 Base-Backbone interact. energy: -0.001 local terms energy: -155.064495 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -49.265 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: 6 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -570.869356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.869356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.052163 (E_RNA) where: Base-Base interactions energy: -426.293 where: short stacking energy: -163.214 Base-Backbone interact. energy: -0.002 local terms energy: -144.757872 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -49.572 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: 7, replica: 4 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -559.681217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.681217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.368927 (E_RNA) where: Base-Base interactions energy: -411.761 where: short stacking energy: -157.507 Base-Backbone interact. energy: -0.010 local terms energy: -148.728627 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -552.948518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.948518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.621149 (E_RNA) where: Base-Base interactions energy: -412.218 where: short stacking energy: -157.737 Base-Backbone interact. energy: -0.006 local terms energy: -141.397182 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -50.602 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: 9, replica: 10 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -538.358910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.358910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.131425 (E_RNA) where: Base-Base interactions energy: -395.495 where: short stacking energy: -149.595 Base-Backbone interact. energy: -0.288 local terms energy: -143.348031 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -49.711 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: 10, replica: 1 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -492.284370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.284370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.099900 (E_RNA) where: Base-Base interactions energy: -378.127 where: short stacking energy: -138.969 Base-Backbone interact. energy: -0.273 local terms energy: -114.699690 where: bonds (distance) C4'-P energy: -8.144 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: -40.184 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: 1, replica: 8 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -602.517346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.517346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.792634 (E_RNA) where: Base-Base interactions energy: -432.106 where: short stacking energy: -173.716 Base-Backbone interact. energy: -0.010 local terms energy: -170.677435 where: bonds (distance) C4'-P energy: -31.457 bonds (distance) P-C4' energy: -31.293 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -51.420 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: 5 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -599.273950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.273950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.833806 (E_RNA) where: Base-Base interactions energy: -431.319 where: short stacking energy: -169.268 Base-Backbone interact. energy: -0.001 local terms energy: -168.513090 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -32.523 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -50.859 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: 3, replica: 2 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -590.401590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.401590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.572345 (E_RNA) where: Base-Base interactions energy: -424.298 where: short stacking energy: -162.089 Base-Backbone interact. energy: -0.035 local terms energy: -166.239168 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -49.164 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: 7 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -589.539735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.539735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.664575 (E_RNA) where: Base-Base interactions energy: -441.600 where: short stacking energy: -170.997 Base-Backbone interact. energy: -0.001 local terms energy: -148.063669 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -581.627650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.627650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.837820 (E_RNA) where: Base-Base interactions energy: -433.833 where: short stacking energy: -169.885 Base-Backbone interact. energy: -0.001 local terms energy: -148.003872 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -566.545639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.545639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.889860 (E_RNA) where: Base-Base interactions energy: -420.381 where: short stacking energy: -162.748 Base-Backbone interact. energy: -0.295 local terms energy: -146.214107 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -49.208 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: 7, replica: 6 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -565.688704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.688704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.059859 (E_RNA) where: Base-Base interactions energy: -415.196 where: short stacking energy: -159.117 Base-Backbone interact. energy: -0.160 local terms energy: -150.703810 where: bonds (distance) C4'-P energy: -30.045 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -48.533 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: 8, replica: 9 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -552.872944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.872944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.568695 (E_RNA) where: Base-Base interactions energy: -404.582 where: short stacking energy: -153.772 Base-Backbone interact. energy: 0.117 local terms energy: -149.103413 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -522.499919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.499919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.835411 (E_RNA) where: Base-Base interactions energy: -387.876 where: short stacking energy: -149.291 Base-Backbone interact. energy: -0.347 local terms energy: -134.612595 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -46.110 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: 10, replica: 1 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -496.020807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.020807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.169463 (E_RNA) where: Base-Base interactions energy: -373.714 where: short stacking energy: -144.521 Base-Backbone interact. energy: 2.102 local terms energy: -125.557095 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -41.920 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: 1, replica: 8 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -602.808188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.808188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.178068 (E_RNA) where: Base-Base interactions energy: -444.937 where: short stacking energy: -169.212 Base-Backbone interact. energy: -0.042 local terms energy: -158.199254 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -50.279 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: 5 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -590.849327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.849327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.234577 (E_RNA) where: Base-Base interactions energy: -432.520 where: short stacking energy: -169.533 Base-Backbone interact. energy: -0.001 local terms energy: -158.713563 where: bonds (distance) C4'-P energy: -31.916 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -50.772 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: 7 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -590.802847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.802847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.913996 (E_RNA) where: Base-Base interactions energy: -436.265 where: short stacking energy: -166.662 Base-Backbone interact. energy: -0.421 local terms energy: -154.227942 where: bonds (distance) C4'-P energy: -32.356 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -24.713 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -48.005 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: 2 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -588.521573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.521573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.659226 (E_RNA) where: Base-Base interactions energy: -434.400 where: short stacking energy: -165.879 Base-Backbone interact. energy: -0.002 local terms energy: -154.256938 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -582.483405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.483405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.671005 (E_RNA) where: Base-Base interactions energy: -431.015 where: short stacking energy: -166.509 Base-Backbone interact. energy: -0.135 local terms energy: -151.520879 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -50.502 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: 6, replica: 4 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -568.357316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.357316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.728395 (E_RNA) where: Base-Base interactions energy: -415.642 where: short stacking energy: -158.072 Base-Backbone interact. energy: -0.146 local terms energy: -152.940622 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -49.252 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: 7, replica: 9 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -555.987315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.987315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.494361 (E_RNA) where: Base-Base interactions energy: -415.809 where: short stacking energy: -163.192 Base-Backbone interact. energy: -0.001 local terms energy: -140.684936 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -43.072 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: 6 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -561.757761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.757761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.990338 (E_RNA) where: Base-Base interactions energy: -410.425 where: short stacking energy: -150.578 Base-Backbone interact. energy: -0.003 local terms energy: -151.569980 where: bonds (distance) C4'-P energy: -30.096 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -44.602 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -518.692095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.692095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.575390 (E_RNA) where: Base-Base interactions energy: -387.726 where: short stacking energy: -137.199 Base-Backbone interact. energy: 1.373 local terms energy: -133.222713 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -36.320 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: 10, replica: 10 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -532.831934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.831934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.206516 (E_RNA) where: Base-Base interactions energy: -409.424 where: short stacking energy: -154.623 Base-Backbone interact. energy: -0.046 local terms energy: -126.269283 where: bonds (distance) C4'-P energy: -11.474 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -47.039 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.532 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -618.702767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.702767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.935432 (E_RNA) where: Base-Base interactions energy: -448.263 where: short stacking energy: -173.911 Base-Backbone interact. energy: -0.041 local terms energy: -170.631378 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -51.876 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: 2, replica: 7 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -589.912984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.912984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.062648 (E_RNA) where: Base-Base interactions energy: -434.469 where: short stacking energy: -164.685 Base-Backbone interact. energy: -0.001 local terms energy: -155.593298 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -589.433576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.433576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.576506 (E_RNA) where: Base-Base interactions energy: -430.477 where: short stacking energy: -161.661 Base-Backbone interact. energy: -0.001 local terms energy: -159.098674 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -48.401 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: 4, replica: 3 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -591.702487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.702487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.050955 (E_RNA) where: Base-Base interactions energy: -435.274 where: short stacking energy: -166.748 Base-Backbone interact. energy: -0.000 local terms energy: -156.776835 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -580.186544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.186544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.658488 (E_RNA) where: Base-Base interactions energy: -426.305 where: short stacking energy: -162.348 Base-Backbone interact. energy: -0.005 local terms energy: -154.349172 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -49.469 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: 4 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -564.654560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.654560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.420709 (E_RNA) where: Base-Base interactions energy: -411.977 where: short stacking energy: -164.267 Base-Backbone interact. energy: 1.352 local terms energy: -154.795785 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -50.155 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: 7, replica: 9 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -549.772278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.772278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.243702 (E_RNA) where: Base-Base interactions energy: -416.168 where: short stacking energy: -155.480 Base-Backbone interact. energy: -0.631 local terms energy: -133.444043 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -46.220 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: 8, replica: 6 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -566.227466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.227466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.818459 (E_RNA) where: Base-Base interactions energy: -416.065 where: short stacking energy: -161.803 Base-Backbone interact. energy: -0.576 local terms energy: -150.177863 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -47.326 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: 9, replica: 1 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -504.177088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.177088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.981760 (E_RNA) where: Base-Base interactions energy: -377.195 where: short stacking energy: -134.294 Base-Backbone interact. energy: -0.846 local terms energy: -126.940089 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -19.385 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -38.250 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: 10, replica: 10 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -535.776776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.776776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.003225 (E_RNA) where: Base-Base interactions energy: -404.501 where: short stacking energy: -151.368 Base-Backbone interact. energy: -0.003 local terms energy: -132.594185 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -21.921 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -44.825 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.095 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -601.196984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.196984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.411168 (E_RNA) where: Base-Base interactions energy: -432.722 where: short stacking energy: -168.530 Base-Backbone interact. energy: -0.001 local terms energy: -168.688370 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -33.091 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -49.694 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: 8 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -599.533856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.533856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.655720 (E_RNA) where: Base-Base interactions energy: -443.985 where: short stacking energy: -170.483 Base-Backbone interact. energy: -0.000 local terms energy: -155.670478 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -27.599 tors. eta vs tors. theta energy: -49.075 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: 5 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -587.749242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.749242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.863089 (E_RNA) where: Base-Base interactions energy: -428.551 where: short stacking energy: -163.748 Base-Backbone interact. energy: -0.001 local terms energy: -159.310615 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -49.306 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: 4, replica: 3 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -575.047385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.047385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.341588 (E_RNA) where: Base-Base interactions energy: -425.096 where: short stacking energy: -162.244 Base-Backbone interact. energy: -0.002 local terms energy: -150.551183 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -46.795 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -570.003805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.003805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.348066 (E_RNA) where: Base-Base interactions energy: -423.519 where: short stacking energy: -165.458 Base-Backbone interact. energy: -0.110 local terms energy: -147.569916 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -48.068 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -573.423999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.423999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.883018 (E_RNA) where: Base-Base interactions energy: -414.624 where: short stacking energy: -163.800 Base-Backbone interact. energy: -0.079 local terms energy: -159.726341 where: bonds (distance) C4'-P energy: -31.127 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -48.710 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -557.191105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.191105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.469415 (E_RNA) where: Base-Base interactions energy: -422.834 where: short stacking energy: -167.399 Base-Backbone interact. energy: -0.008 local terms energy: -134.626738 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -46.673 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -550.680362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.680362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.911208 (E_RNA) where: Base-Base interactions energy: -411.083 where: short stacking energy: -158.370 Base-Backbone interact. energy: -0.001 local terms energy: -139.826818 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -49.382 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: 9, replica: 10 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -538.229123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.229123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.729955 (E_RNA) where: Base-Base interactions energy: -396.477 where: short stacking energy: -151.151 Base-Backbone interact. energy: -0.005 local terms energy: -143.149052 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -45.204 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -500.721495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.721495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.122261 (E_RNA) where: Base-Base interactions energy: -374.983 where: short stacking energy: -140.090 Base-Backbone interact. energy: 1.732 local terms energy: -128.870481 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -37.999 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: 7 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -601.901885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.901885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.950386 (E_RNA) where: Base-Base interactions energy: -436.054 where: short stacking energy: -161.556 Base-Backbone interact. energy: -0.001 local terms energy: -165.895295 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -34.149 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -48.129 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -595.968499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.968499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.231657 (E_RNA) where: Base-Base interactions energy: -430.333 where: short stacking energy: -163.388 Base-Backbone interact. energy: -0.001 local terms energy: -165.897116 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -595.973263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.973263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.325180 (E_RNA) where: Base-Base interactions energy: -431.093 where: short stacking energy: -167.133 Base-Backbone interact. energy: -0.041 local terms energy: -165.190708 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -586.665877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.665877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.861975 (E_RNA) where: Base-Base interactions energy: -433.679 where: short stacking energy: -162.768 Base-Backbone interact. energy: -0.003 local terms energy: -153.179343 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -49.537 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: 5, replica: 3 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -576.280667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.280667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.596009 (E_RNA) where: Base-Base interactions energy: -431.288 where: short stacking energy: -165.288 Base-Backbone interact. energy: -0.292 local terms energy: -145.107442 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -48.754 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -574.921184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.921184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.650467 (E_RNA) where: Base-Base interactions energy: -430.560 where: short stacking energy: -162.821 Base-Backbone interact. energy: -0.001 local terms energy: -145.088964 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -47.456 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: 7, replica: 2 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -581.086907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.086907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.350201 (E_RNA) where: Base-Base interactions energy: -423.999 where: short stacking energy: -162.473 Base-Backbone interact. energy: -0.123 local terms energy: -157.228753 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -51.546 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -539.997077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.997077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.678134 (E_RNA) where: Base-Base interactions energy: -391.716 where: short stacking energy: -150.703 Base-Backbone interact. energy: -0.014 local terms energy: -148.947490 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -48.045 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -534.719083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.719083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.005671 (E_RNA) where: Base-Base interactions energy: -398.650 where: short stacking energy: -151.408 Base-Backbone interact. energy: -0.028 local terms energy: -136.327527 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -46.676 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: 10, replica: 1 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -524.870266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.870266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.562351 (E_RNA) where: Base-Base interactions energy: -386.674 where: short stacking energy: -134.193 Base-Backbone interact. energy: 2.032 local terms energy: -140.921044 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -41.707 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: 1, replica: 8 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -607.372979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.372979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.814098 (E_RNA) where: Base-Base interactions energy: -439.716 where: short stacking energy: -177.932 Base-Backbone interact. energy: -0.164 local terms energy: -167.933700 where: bonds (distance) C4'-P energy: -32.001 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -50.265 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: 7 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -606.149661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.149661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.306862 (E_RNA) where: Base-Base interactions energy: -445.284 where: short stacking energy: -169.161 Base-Backbone interact. energy: -0.449 local terms energy: -160.573179 where: bonds (distance) C4'-P energy: -30.674 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -52.414 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -607.329246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.329246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.104142 (E_RNA) where: Base-Base interactions energy: -445.741 where: short stacking energy: -173.718 Base-Backbone interact. energy: -0.126 local terms energy: -162.236603 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -50.593 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: 4, replica: 5 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -584.205009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.205009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.646824 (E_RNA) where: Base-Base interactions energy: -435.472 where: short stacking energy: -169.464 Base-Backbone interact. energy: -0.000 local terms energy: -149.174547 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -47.484 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: 6 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -581.725597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.725597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.235877 (E_RNA) where: Base-Base interactions energy: -423.301 where: short stacking energy: -168.222 Base-Backbone interact. energy: -0.001 local terms energy: -158.934600 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -49.514 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: 6, replica: 3 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -568.978777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.978777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.094708 (E_RNA) where: Base-Base interactions energy: -423.074 where: short stacking energy: -159.365 Base-Backbone interact. energy: -0.376 local terms energy: -145.644801 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -45.985 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: 10 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -539.630204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.630204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.379043 (E_RNA) where: Base-Base interactions energy: -407.650 where: short stacking energy: -158.168 Base-Backbone interact. energy: -0.125 local terms energy: -132.604277 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -45.245 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: 8, replica: 2 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -572.960666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.960666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.470310 (E_RNA) where: Base-Base interactions energy: -418.227 where: short stacking energy: -157.051 Base-Backbone interact. energy: -0.001 local terms energy: -155.242905 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -47.638 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: 1 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -495.497449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.497449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.204469 (E_RNA) where: Base-Base interactions energy: -382.598 where: short stacking energy: -135.349 Base-Backbone interact. energy: 0.658 local terms energy: -117.264377 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -10.706 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -39.975 Dist. restrs. and SS energy: 3.707 (S_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: 344 Temperature: 1.350000 Total energy: -542.611811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.611811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.997496 (E_RNA) where: Base-Base interactions energy: -405.386 where: short stacking energy: -155.024 Base-Backbone interact. energy: -0.003 local terms energy: -137.889972 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -19.730 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -47.169 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -602.460978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.460978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.809828 (E_RNA) where: Base-Base interactions energy: -431.003 where: short stacking energy: -167.841 Base-Backbone interact. energy: -0.001 local terms energy: -171.805868 where: bonds (distance) C4'-P energy: -34.415 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -49.169 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: 4 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -598.855190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.855190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.203089 (E_RNA) where: Base-Base interactions energy: -440.412 where: short stacking energy: -171.174 Base-Backbone interact. energy: -0.022 local terms energy: -158.769965 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -50.802 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: 3, replica: 7 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -590.336723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.336723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.612780 (E_RNA) where: Base-Base interactions energy: -431.251 where: short stacking energy: -169.984 Base-Backbone interact. energy: -0.001 local terms energy: -159.361249 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -48.770 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: 6 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -589.752411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.752411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.779605 (E_RNA) where: Base-Base interactions energy: -437.933 where: short stacking energy: -165.789 Base-Backbone interact. energy: -0.001 local terms energy: -151.845993 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -580.324311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.324311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.432394 (E_RNA) where: Base-Base interactions energy: -422.642 where: short stacking energy: -160.137 Base-Backbone interact. energy: -0.000 local terms energy: -157.789822 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -50.772 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: 6, replica: 3 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -572.040549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.040549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.163590 (E_RNA) where: Base-Base interactions energy: -423.289 where: short stacking energy: -166.060 Base-Backbone interact. energy: -0.279 local terms energy: -148.594945 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -48.412 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: 7, replica: 10 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -546.445484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.445484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.862582 (E_RNA) where: Base-Base interactions energy: -402.129 where: short stacking energy: -146.850 Base-Backbone interact. energy: -0.002 local terms energy: -145.514103 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -41.554 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -556.500626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.500626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.004262 (E_RNA) where: Base-Base interactions energy: -421.910 where: short stacking energy: -159.418 Base-Backbone interact. energy: -0.177 local terms energy: -135.951781 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -18.556 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -47.695 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.034 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -499.192887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.192887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.461357 (E_RNA) where: Base-Base interactions energy: -381.151 where: short stacking energy: -146.062 Base-Backbone interact. energy: -1.056 local terms energy: -120.253968 where: bonds (distance) C4'-P energy: -15.271 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -22.721 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -38.160 Dist. restrs. and SS energy: 3.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -545.822970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.822970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.462629 (E_RNA) where: Base-Base interactions energy: -396.694 where: short stacking energy: -152.625 Base-Backbone interact. energy: -0.003 local terms energy: -149.765803 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -611.911852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.911852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.098296 (E_RNA) where: Base-Base interactions energy: -442.751 where: short stacking energy: -167.692 Base-Backbone interact. energy: -0.001 local terms energy: -169.346618 where: bonds (distance) C4'-P energy: -32.791 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -50.226 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: 4 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -600.771129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.771129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.086488 (E_RNA) where: Base-Base interactions energy: -431.766 where: short stacking energy: -164.374 Base-Backbone interact. energy: -0.008 local terms energy: -169.313270 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -34.011 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -52.116 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -593.451327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.451327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.669225 (E_RNA) where: Base-Base interactions energy: -428.266 where: short stacking energy: -168.013 Base-Backbone interact. energy: -0.239 local terms energy: -165.163492 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -576.384776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.384776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.031344 (E_RNA) where: Base-Base interactions energy: -423.487 where: short stacking energy: -159.904 Base-Backbone interact. energy: -0.001 local terms energy: -153.543165 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -581.923625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.923625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.008012 (E_RNA) where: Base-Base interactions energy: -427.800 where: short stacking energy: -166.213 Base-Backbone interact. energy: -0.008 local terms energy: -154.199982 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -49.097 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: 6, replica: 5 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -567.040661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.040661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.542968 (E_RNA) where: Base-Base interactions energy: -417.231 where: short stacking energy: -163.163 Base-Backbone interact. energy: -0.003 local terms energy: -150.309362 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -49.651 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: 7, replica: 10 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -546.963116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.963116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.517514 (E_RNA) where: Base-Base interactions energy: -412.857 where: short stacking energy: -160.128 Base-Backbone interact. energy: -0.587 local terms energy: -136.167193 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -46.635 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.094 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -566.271308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.271308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.849154 (E_RNA) where: Base-Base interactions energy: -407.796 where: short stacking energy: -155.581 Base-Backbone interact. energy: -0.000 local terms energy: -159.066492 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -33.843 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -45.904 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -543.872637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.872637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.499299 (E_RNA) where: Base-Base interactions energy: -410.252 where: short stacking energy: -156.018 Base-Backbone interact. energy: -0.003 local terms energy: -134.244154 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -46.924 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: 10, replica: 1 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -477.075804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.075804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.586988 (E_RNA) where: Base-Base interactions energy: -371.155 where: short stacking energy: -136.379 Base-Backbone interact. energy: 9.221 local terms energy: -115.652772 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -17.124 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -35.331 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: 1, replica: 8 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -608.707470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.707470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.943853 (E_RNA) where: Base-Base interactions energy: -447.239 where: short stacking energy: -165.695 Base-Backbone interact. energy: -0.000 local terms energy: -161.704050 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -49.290 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: 4 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -601.801824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.801824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.974916 (E_RNA) where: Base-Base interactions energy: -436.787 where: short stacking energy: -166.758 Base-Backbone interact. energy: -0.001 local terms energy: -165.186441 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -31.681 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -51.762 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: 6 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -592.500590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.500590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.652571 (E_RNA) where: Base-Base interactions energy: -430.210 where: short stacking energy: -161.160 Base-Backbone interact. energy: -0.000 local terms energy: -162.442413 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -48.924 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -588.319186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.319186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.741209 (E_RNA) where: Base-Base interactions energy: -431.334 where: short stacking energy: -162.414 Base-Backbone interact. energy: -0.003 local terms energy: -157.404807 where: bonds (distance) C4'-P energy: -30.074 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -48.954 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: 7 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -573.519244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.519244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.684449 (E_RNA) where: Base-Base interactions energy: -426.058 where: short stacking energy: -164.042 Base-Backbone interact. energy: -0.002 local terms energy: -147.624278 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -49.679 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: 10 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -559.191530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.191530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.841352 (E_RNA) where: Base-Base interactions energy: -419.732 where: short stacking energy: -162.321 Base-Backbone interact. energy: -0.044 local terms energy: -140.223176 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -569.904710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.904710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.142012 (E_RNA) where: Base-Base interactions energy: -426.149 where: short stacking energy: -160.976 Base-Backbone interact. energy: -0.000 local terms energy: -143.992933 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -48.263 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: 8, replica: 2 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -556.119363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.119363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.498087 (E_RNA) where: Base-Base interactions energy: -413.736 where: short stacking energy: -154.642 Base-Backbone interact. energy: -0.003 local terms energy: -142.759597 where: bonds (distance) C4'-P energy: -12.148 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -50.034 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: 9, replica: 9 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -552.504360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.504360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.569055 (E_RNA) where: Base-Base interactions energy: -415.446 where: short stacking energy: -154.737 Base-Backbone interact. energy: -0.015 local terms energy: -137.107667 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: -47.441 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: 10, replica: 1 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -489.359287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.359287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.823036 (E_RNA) where: Base-Base interactions energy: -351.286 where: short stacking energy: -121.990 Base-Backbone interact. energy: -1.523 local terms energy: -138.014172 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -37.257 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: 1, replica: 8 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -609.090479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.090479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.213547 (E_RNA) where: Base-Base interactions energy: -445.180 where: short stacking energy: -174.872 Base-Backbone interact. energy: -0.001 local terms energy: -164.032711 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -52.130 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: 4 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -600.081246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.081246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.321138 (E_RNA) where: Base-Base interactions energy: -434.274 where: short stacking energy: -168.551 Base-Backbone interact. energy: -0.003 local terms energy: -166.044124 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -592.842553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.842553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.008961 (E_RNA) where: Base-Base interactions energy: -431.947 where: short stacking energy: -167.889 Base-Backbone interact. energy: -0.006 local terms energy: -161.347599 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -592.164402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.164402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.708249 (E_RNA) where: Base-Base interactions energy: -424.494 where: short stacking energy: -158.324 Base-Backbone interact. energy: -0.042 local terms energy: -168.280201 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -51.133 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -570.282424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.282424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.539202 (E_RNA) where: Base-Base interactions energy: -418.954 where: short stacking energy: -158.292 Base-Backbone interact. energy: -0.003 local terms energy: -151.582263 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -48.733 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: 6, replica: 7 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -568.944002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.944002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.073686 (E_RNA) where: Base-Base interactions energy: -417.309 where: short stacking energy: -161.124 Base-Backbone interact. energy: -0.045 local terms energy: -151.720100 where: bonds (distance) C4'-P energy: -30.844 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -50.484 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: 7, replica: 5 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -582.788581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.788581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.944420 (E_RNA) where: Base-Base interactions energy: -432.238 where: short stacking energy: -164.062 Base-Backbone interact. energy: -0.002 local terms energy: -150.704380 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -50.306 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: 8, replica: 2 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -532.475035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.475035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.845007 (E_RNA) where: Base-Base interactions energy: -401.203 where: short stacking energy: -157.893 Base-Backbone interact. energy: -0.003 local terms energy: -132.209548 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -11.094 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -549.663941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.663941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.252175 (E_RNA) where: Base-Base interactions energy: -412.280 where: short stacking energy: -156.763 Base-Backbone interact. energy: -0.006 local terms energy: -137.966315 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -22.032 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -44.620 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: 10, replica: 1 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -483.800763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.800763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.153198 (E_RNA) where: Base-Base interactions energy: -365.097 where: short stacking energy: -134.514 Base-Backbone interact. energy: 1.147 local terms energy: -122.203278 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -16.326 flat angles C4'-P-C4' energy: -24.273 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -37.784 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: 1, replica: 8 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -609.305975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.305975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.557735 (E_RNA) where: Base-Base interactions energy: -445.295 where: short stacking energy: -169.917 Base-Backbone interact. energy: -0.157 local terms energy: -164.106637 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -50.981 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: 6 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -609.251805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.251805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.323813 (E_RNA) where: Base-Base interactions energy: -441.168 where: short stacking energy: -171.820 Base-Backbone interact. energy: -0.002 local terms energy: -168.154736 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -33.687 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -51.922 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: 4 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -595.553695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.553695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.870784 (E_RNA) where: Base-Base interactions energy: -439.179 where: short stacking energy: -169.100 Base-Backbone interact. energy: -0.290 local terms energy: -156.401481 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -27.616 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -587.552760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.552760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.712291 (E_RNA) where: Base-Base interactions energy: -425.244 where: short stacking energy: -161.108 Base-Backbone interact. energy: -0.000 local terms energy: -162.468035 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -33.621 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -47.410 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: 5, replica: 10 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -574.605923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.605923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.769480 (E_RNA) where: Base-Base interactions energy: -429.586 where: short stacking energy: -165.319 Base-Backbone interact. energy: 0.061 local terms energy: -146.102779 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -572.168875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.168875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.679160 (E_RNA) where: Base-Base interactions energy: -422.036 where: short stacking energy: -162.099 Base-Backbone interact. energy: -0.210 local terms energy: -150.432873 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -48.673 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: 7, replica: 7 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -558.726435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.726435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.285883 (E_RNA) where: Base-Base interactions energy: -402.510 where: short stacking energy: -160.667 Base-Backbone interact. energy: -0.001 local terms energy: -156.774819 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -552.124079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.124079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.507994 (E_RNA) where: Base-Base interactions energy: -410.563 where: short stacking energy: -158.463 Base-Backbone interact. energy: -0.006 local terms energy: -142.112816 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -47.174 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -554.292672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.292672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.697678 (E_RNA) where: Base-Base interactions energy: -406.193 where: short stacking energy: -156.838 Base-Backbone interact. energy: -0.003 local terms energy: -148.501335 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -48.185 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: 10, replica: 1 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -497.808995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.808995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.265258 (E_RNA) where: Base-Base interactions energy: -379.622 where: short stacking energy: -134.148 Base-Backbone interact. energy: 0.790 local terms energy: -119.432817 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -33.999 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: 1, replica: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -609.356572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.356572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.555671 (E_RNA) where: Base-Base interactions energy: -446.934 where: short stacking energy: -176.479 Base-Backbone interact. energy: -0.001 local terms energy: -162.621124 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -48.843 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: 8 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -602.980894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.980894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.142190 (E_RNA) where: Base-Base interactions energy: -436.076 where: short stacking energy: -164.777 Base-Backbone interact. energy: -0.002 local terms energy: -167.063947 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -51.444 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -593.700106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.700106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.173322 (E_RNA) where: Base-Base interactions energy: -437.912 where: short stacking energy: -171.058 Base-Backbone interact. energy: -0.001 local terms energy: -157.095098 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -51.285 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -592.184313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.184313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.733482 (E_RNA) where: Base-Base interactions energy: -431.150 where: short stacking energy: -168.546 Base-Backbone interact. energy: -0.280 local terms energy: -161.303899 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -50.818 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -580.963374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.963374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.360554 (E_RNA) where: Base-Base interactions energy: -425.080 where: short stacking energy: -165.604 Base-Backbone interact. energy: -0.005 local terms energy: -156.275147 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -49.461 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: 6, replica: 10 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -572.435687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.435687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.271689 (E_RNA) where: Base-Base interactions energy: -423.641 where: short stacking energy: -163.761 Base-Backbone interact. energy: -0.042 local terms energy: -150.080774 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -47.698 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -554.745841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.745841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.011627 (E_RNA) where: Base-Base interactions energy: -407.898 where: short stacking energy: -154.999 Base-Backbone interact. energy: -0.001 local terms energy: -147.113261 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -48.132 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: 8, replica: 7 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -554.023676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.023676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.270848 (E_RNA) where: Base-Base interactions energy: -413.441 where: short stacking energy: -158.592 Base-Backbone interact. energy: -0.005 local terms energy: -140.825133 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -49.401 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: 9, replica: 9 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -554.999250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.999250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.075918 (E_RNA) where: Base-Base interactions energy: -413.166 where: short stacking energy: -159.740 Base-Backbone interact. energy: -0.044 local terms energy: -141.865378 where: bonds (distance) C4'-P energy: -15.229 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -49.134 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: 10, replica: 1 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -493.401156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.401156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.691930 (E_RNA) where: Base-Base interactions energy: -375.623 where: short stacking energy: -132.304 Base-Backbone interact. energy: 0.570 local terms energy: -119.639253 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -36.357 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: 1, replica: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -608.381090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.381090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.522033 (E_RNA) where: Base-Base interactions energy: -440.114 where: short stacking energy: -167.576 Base-Backbone interact. energy: -0.001 local terms energy: -168.407078 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -35.937 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -49.306 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: 8 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -597.975201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.975201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.126036 (E_RNA) where: Base-Base interactions energy: -444.253 where: short stacking energy: -171.655 Base-Backbone interact. energy: -0.004 local terms energy: -153.869933 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -20.625 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -588.994067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.994067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.319825 (E_RNA) where: Base-Base interactions energy: -429.431 where: short stacking energy: -164.780 Base-Backbone interact. energy: -0.336 local terms energy: -159.552947 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -51.050 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -591.566982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.566982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.949089 (E_RNA) where: Base-Base interactions energy: -437.955 where: short stacking energy: -166.722 Base-Backbone interact. energy: 1.383 local terms energy: -155.377161 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -48.540 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: 5, replica: 4 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -568.096609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.096609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.653927 (E_RNA) where: Base-Base interactions energy: -415.532 where: short stacking energy: -159.812 Base-Backbone interact. energy: -0.615 local terms energy: -152.753385 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -576.800206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.800206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.276849 (E_RNA) where: Base-Base interactions energy: -418.611 where: short stacking energy: -153.369 Base-Backbone interact. energy: -0.001 local terms energy: -158.664792 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -49.987 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: 10 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -560.019058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.019058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.880821 (E_RNA) where: Base-Base interactions energy: -405.930 where: short stacking energy: -158.048 Base-Backbone interact. energy: -0.001 local terms energy: -154.950227 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -562.591100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.591100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.178671 (E_RNA) where: Base-Base interactions energy: -412.609 where: short stacking energy: -158.725 Base-Backbone interact. energy: -0.001 local terms energy: -150.568780 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -50.676 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: 9, replica: 7 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -555.171723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.171723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.264399 (E_RNA) where: Base-Base interactions energy: -411.309 where: short stacking energy: -153.205 Base-Backbone interact. energy: -0.000 local terms energy: -143.954607 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -46.572 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -482.936367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.936367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.058892 (E_RNA) where: Base-Base interactions energy: -350.846 where: short stacking energy: -130.853 Base-Backbone interact. energy: 0.127 local terms energy: -133.339731 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -38.846 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: 1, replica: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -607.146494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.146494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.220155 (E_RNA) where: Base-Base interactions energy: -444.607 where: short stacking energy: -171.084 Base-Backbone interact. energy: -0.001 local terms energy: -162.612787 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -51.510 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: 2, replica: 6 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -599.093361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.093361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.438878 (E_RNA) where: Base-Base interactions energy: -438.414 where: short stacking energy: -170.596 Base-Backbone interact. energy: -0.001 local terms energy: -161.023357 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -51.973 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: 3, replica: 5 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -590.349524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.349524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.653989 (E_RNA) where: Base-Base interactions energy: -429.349 where: short stacking energy: -165.568 Base-Backbone interact. energy: -0.010 local terms energy: -161.295035 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -34.697 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -48.705 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: 4, replica: 3 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -587.257480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.257480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.583357 (E_RNA) where: Base-Base interactions energy: -436.992 where: short stacking energy: -168.184 Base-Backbone interact. energy: -0.004 local terms energy: -150.913308 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -578.566831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.566831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.123693 (E_RNA) where: Base-Base interactions energy: -418.039 where: short stacking energy: -160.679 Base-Backbone interact. energy: 0.154 local terms energy: -161.239001 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -50.962 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -565.376971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.376971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.735202 (E_RNA) where: Base-Base interactions energy: -417.927 where: short stacking energy: -161.618 Base-Backbone interact. energy: -0.000 local terms energy: -147.807289 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -46.323 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: 7, replica: 9 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -559.657084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.657084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.198974 (E_RNA) where: Base-Base interactions energy: -434.606 where: short stacking energy: -168.630 Base-Backbone interact. energy: -0.049 local terms energy: -125.916124 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -45.960 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -560.379310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.379310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.310829 (E_RNA) where: Base-Base interactions energy: -417.942 where: short stacking energy: -166.609 Base-Backbone interact. energy: -0.016 local terms energy: -143.353201 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -49.396 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: 9, replica: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -522.294031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.294031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.674354 (E_RNA) where: Base-Base interactions energy: -404.441 where: short stacking energy: -146.772 Base-Backbone interact. energy: 0.453 local terms energy: -118.685791 where: bonds (distance) C4'-P energy: -13.438 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -40.326 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: 10, replica: 7 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -543.226340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.226340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.170809 (E_RNA) where: Base-Base interactions energy: -396.254 where: short stacking energy: -152.887 Base-Backbone interact. energy: -0.001 local terms energy: -147.915576 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -48.818 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -598.698179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.698179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.792374 (E_RNA) where: Base-Base interactions energy: -445.017 where: short stacking energy: -173.836 Base-Backbone interact. energy: -0.123 local terms energy: -153.652603 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -23.017 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -48.866 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: 6 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -608.070373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.070373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.560162 (E_RNA) where: Base-Base interactions energy: -447.583 where: short stacking energy: -177.069 Base-Backbone interact. energy: -0.005 local terms energy: -160.972257 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -34.526 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -52.108 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: 5 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -588.937290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.937290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.139435 (E_RNA) where: Base-Base interactions energy: -429.192 where: short stacking energy: -161.826 Base-Backbone interact. energy: -0.001 local terms energy: -159.947305 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -48.107 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: 2 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -593.688807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.688807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.079553 (E_RNA) where: Base-Base interactions energy: -433.410 where: short stacking energy: -165.489 Base-Backbone interact. energy: -0.001 local terms energy: -161.247043 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -52.664 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -577.158701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.158701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.689757 (E_RNA) where: Base-Base interactions energy: -423.181 where: short stacking energy: -161.406 Base-Backbone interact. energy: -0.046 local terms energy: -156.987567 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -47.717 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.525 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -560.681763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.681763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.902451 (E_RNA) where: Base-Base interactions energy: -433.023 where: short stacking energy: -163.723 Base-Backbone interact. energy: -0.213 local terms energy: -127.666628 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -13.211 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -47.491 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: 7, replica: 9 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -555.335758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.335758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.054242 (E_RNA) where: Base-Base interactions energy: -419.363 where: short stacking energy: -160.759 Base-Backbone interact. energy: -0.002 local terms energy: -137.408109 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -563.644453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.644453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.856000 (E_RNA) where: Base-Base interactions energy: -420.923 where: short stacking energy: -163.182 Base-Backbone interact. energy: -0.001 local terms energy: -142.957254 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -19.543 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -46.219 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -506.309186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.309186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.491777 (E_RNA) where: Base-Base interactions energy: -367.755 where: short stacking energy: -135.308 Base-Backbone interact. energy: -0.620 local terms energy: -140.117171 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -36.381 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: 10, replica: 7 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -552.854839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.854839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.271415 (E_RNA) where: Base-Base interactions energy: -402.976 where: short stacking energy: -149.297 Base-Backbone interact. energy: -0.000 local terms energy: -150.295318 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -35.728 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -47.098 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: 6 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -611.691460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.691460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.049811 (E_RNA) where: Base-Base interactions energy: -444.284 where: short stacking energy: -169.529 Base-Backbone interact. energy: -0.001 local terms energy: -167.765179 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -35.408 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -53.833 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: 8 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -602.876898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.876898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.163293 (E_RNA) where: Base-Base interactions energy: -435.664 where: short stacking energy: -169.729 Base-Backbone interact. energy: -0.290 local terms energy: -167.210170 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -27.072 tors. eta vs tors. theta energy: -51.594 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: 5 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -589.524126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.524126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.703466 (E_RNA) where: Base-Base interactions energy: -432.319 where: short stacking energy: -163.418 Base-Backbone interact. energy: -0.006 local terms energy: -157.378562 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -585.274636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.274636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.449392 (E_RNA) where: Base-Base interactions energy: -434.187 where: short stacking energy: -166.726 Base-Backbone interact. energy: -0.042 local terms energy: -151.219853 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -579.514232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.514232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.965098 (E_RNA) where: Base-Base interactions energy: -425.678 where: short stacking energy: -165.105 Base-Backbone interact. energy: -0.001 local terms energy: -154.286574 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -48.193 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: 3 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -566.860679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.860679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.064259 (E_RNA) where: Base-Base interactions energy: -418.657 where: short stacking energy: -156.520 Base-Backbone interact. energy: -0.006 local terms energy: -148.401623 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -47.687 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: 10 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -561.661719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.661719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.853731 (E_RNA) where: Base-Base interactions energy: -424.048 where: short stacking energy: -160.912 Base-Backbone interact. energy: 0.756 local terms energy: -138.561850 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -48.098 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: 8, replica: 9 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -549.513492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.513492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.898552 (E_RNA) where: Base-Base interactions energy: -409.123 where: short stacking energy: -154.454 Base-Backbone interact. energy: -0.002 local terms energy: -140.774104 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -48.882 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: 9, replica: 7 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -544.539033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.539033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.784918 (E_RNA) where: Base-Base interactions energy: -397.884 where: short stacking energy: -148.503 Base-Backbone interact. energy: -0.130 local terms energy: -146.771396 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -48.442 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: 10, replica: 1 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -479.754620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.754620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.714333 (E_RNA) where: Base-Base interactions energy: -354.741 where: short stacking energy: -130.997 Base-Backbone interact. energy: -1.023 local terms energy: -127.950434 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -43.215 Dist. restrs. and SS energy: 3.960 (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: 6 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -607.899319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.899319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.929661 (E_RNA) where: Base-Base interactions energy: -443.248 where: short stacking energy: -170.503 Base-Backbone interact. energy: -0.001 local terms energy: -164.680207 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -50.942 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -595.056323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.056323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.273279 (E_RNA) where: Base-Base interactions energy: -438.521 where: short stacking energy: -171.879 Base-Backbone interact. energy: -0.148 local terms energy: -156.604072 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -593.887707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.887707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.056308 (E_RNA) where: Base-Base interactions energy: -438.232 where: short stacking energy: -169.801 Base-Backbone interact. energy: -0.001 local terms energy: -155.823882 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -50.490 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: 355 Temperature: 1.050000 Total energy: -587.312177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.312177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.512756 (E_RNA) where: Base-Base interactions energy: -426.494 where: short stacking energy: -161.646 Base-Backbone interact. energy: -0.003 local terms energy: -161.035620 where: bonds (distance) C4'-P energy: -28.327 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -46.838 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -581.249144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.249144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.725650 (E_RNA) where: Base-Base interactions energy: -424.764 where: short stacking energy: -159.155 Base-Backbone interact. energy: -0.002 local terms energy: -156.958984 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -575.854450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.854450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.020640 (E_RNA) where: Base-Base interactions energy: -421.547 where: short stacking energy: -161.933 Base-Backbone interact. energy: -0.001 local terms energy: -155.043806 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -48.409 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -553.254072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.254072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.798456 (E_RNA) where: Base-Base interactions energy: -403.319 where: short stacking energy: -159.279 Base-Backbone interact. energy: -0.010 local terms energy: -150.468909 where: bonds (distance) C4'-P energy: -12.123 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -568.176426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.176426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.608529 (E_RNA) where: Base-Base interactions energy: -423.169 where: short stacking energy: -161.229 Base-Backbone interact. energy: 0.584 local terms energy: -146.023271 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -20.068 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -47.938 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -538.865628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.865628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.994308 (E_RNA) where: Base-Base interactions energy: -399.110 where: short stacking energy: -157.466 Base-Backbone interact. energy: -0.001 local terms energy: -141.533927 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -44.503 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -506.106540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.106540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.767273 (E_RNA) where: Base-Base interactions energy: -386.174 where: short stacking energy: -148.213 Base-Backbone interact. energy: -0.269 local terms energy: -120.323605 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -12.954 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -38.648 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: 1, replica: 5 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -607.717760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.717760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.856774 (E_RNA) where: Base-Base interactions energy: -446.206 where: short stacking energy: -170.108 Base-Backbone interact. energy: -0.001 local terms energy: -161.650070 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -604.484457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.484457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.616109 (E_RNA) where: Base-Base interactions energy: -437.785 where: short stacking energy: -168.460 Base-Backbone interact. energy: -0.004 local terms energy: -166.827525 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -51.327 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: 4 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -597.093520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.093520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.654286 (E_RNA) where: Base-Base interactions energy: -430.357 where: short stacking energy: -168.382 Base-Backbone interact. energy: -0.291 local terms energy: -167.006979 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -593.223588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.223588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.658960 (E_RNA) where: Base-Base interactions energy: -426.144 where: short stacking energy: -163.279 Base-Backbone interact. energy: -0.022 local terms energy: -167.492918 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -50.084 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: 5, replica: 10 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -581.620680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.620680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.321746 (E_RNA) where: Base-Base interactions energy: -432.524 where: short stacking energy: -172.455 Base-Backbone interact. energy: -0.002 local terms energy: -150.508090 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -47.357 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -564.820168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.820168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.338752 (E_RNA) where: Base-Base interactions energy: -413.031 where: short stacking energy: -156.506 Base-Backbone interact. energy: -0.594 local terms energy: -151.714321 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -48.099 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: 7, replica: 7 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -556.508660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.508660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.622755 (E_RNA) where: Base-Base interactions energy: -411.371 where: short stacking energy: -157.280 Base-Backbone interact. energy: -0.281 local terms energy: -145.970064 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -46.216 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: 3 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -553.943162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.943162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.663056 (E_RNA) where: Base-Base interactions energy: -412.732 where: short stacking energy: -156.931 Base-Backbone interact. energy: -0.042 local terms energy: -143.893299 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.004 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -515.925648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.925648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.658685 (E_RNA) where: Base-Base interactions energy: -390.295 where: short stacking energy: -147.916 Base-Backbone interact. energy: -1.010 local terms energy: -126.353891 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -8.339 tors. eta vs tors. theta energy: -38.393 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -513.988187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.988187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.414823 (E_RNA) where: Base-Base interactions energy: -393.083 where: short stacking energy: -152.515 Base-Backbone interact. energy: -0.216 local terms energy: -122.409451 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -21.256 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -44.613 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.293 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -612.227373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.227373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.535979 (E_RNA) where: Base-Base interactions energy: -443.198 where: short stacking energy: -175.064 Base-Backbone interact. energy: -0.003 local terms energy: -169.335389 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -51.397 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: 6 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -592.087149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.087149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.566269 (E_RNA) where: Base-Base interactions energy: -433.276 where: short stacking energy: -169.485 Base-Backbone interact. energy: -0.001 local terms energy: -159.289330 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -51.340 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -592.857314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.857314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.423670 (E_RNA) where: Base-Base interactions energy: -431.585 where: short stacking energy: -165.861 Base-Backbone interact. energy: -0.001 local terms energy: -161.837397 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -51.353 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: 4, replica: 8 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -594.217895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.217895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.556401 (E_RNA) where: Base-Base interactions energy: -428.579 where: short stacking energy: -165.797 Base-Backbone interact. energy: -0.028 local terms energy: -165.949206 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -34.538 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -569.787165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.787165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.307340 (E_RNA) where: Base-Base interactions energy: -426.045 where: short stacking energy: -156.206 Base-Backbone interact. energy: -0.042 local terms energy: -145.983120 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -47.974 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.763 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -574.127081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.127081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.286624 (E_RNA) where: Base-Base interactions energy: -421.683 where: short stacking energy: -161.657 Base-Backbone interact. energy: -0.001 local terms energy: -152.602501 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -48.763 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: 7, replica: 2 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -568.489274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.489274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.829456 (E_RNA) where: Base-Base interactions energy: -417.013 where: short stacking energy: -163.444 Base-Backbone interact. energy: -0.403 local terms energy: -151.412946 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -48.866 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: 8, replica: 1 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -524.279123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.279123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.371349 (E_RNA) where: Base-Base interactions energy: -391.771 where: short stacking energy: -141.663 Base-Backbone interact. energy: -0.130 local terms energy: -134.336462 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -38.282 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -543.270684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.270684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.434420 (E_RNA) where: Base-Base interactions energy: -399.294 where: short stacking energy: -149.838 Base-Backbone interact. energy: -0.004 local terms energy: -144.136170 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -47.929 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: 10, replica: 9 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -500.175677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.175677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.743935 (E_RNA) where: Base-Base interactions energy: -386.710 where: short stacking energy: -141.491 Base-Backbone interact. energy: -0.165 local terms energy: -113.869064 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -14.577 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -44.716 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: 1, replica: 6 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -603.493890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.493890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.708540 (E_RNA) where: Base-Base interactions energy: -437.923 where: short stacking energy: -167.151 Base-Backbone interact. energy: 0.099 local terms energy: -165.884879 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -34.786 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -50.643 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: 5 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -596.518937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.518937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.789160 (E_RNA) where: Base-Base interactions energy: -437.845 where: short stacking energy: -167.787 Base-Backbone interact. energy: -0.004 local terms energy: -158.940309 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -51.677 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: 8 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -588.834190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.834190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.173179 (E_RNA) where: Base-Base interactions energy: -427.861 where: short stacking energy: -166.057 Base-Backbone interact. energy: -0.124 local terms energy: -161.188697 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -50.729 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: 4 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -588.868474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.868474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.011274 (E_RNA) where: Base-Base interactions energy: -436.836 where: short stacking energy: -169.029 Base-Backbone interact. energy: -0.004 local terms energy: -152.444901 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -49.857 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -575.948963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.948963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.632883 (E_RNA) where: Base-Base interactions energy: -425.967 where: short stacking energy: -167.565 Base-Backbone interact. energy: -0.033 local terms energy: -150.632723 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -44.946 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: 6, replica: 10 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -574.339332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.339332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.401204 (E_RNA) where: Base-Base interactions energy: -429.483 where: short stacking energy: -166.633 Base-Backbone interact. energy: -0.699 local terms energy: -144.219093 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -46.564 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: 7, replica: 2 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -574.374439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.374439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.619152 (E_RNA) where: Base-Base interactions energy: -420.224 where: short stacking energy: -159.058 Base-Backbone interact. energy: -0.032 local terms energy: -154.547487 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -517.158868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.158868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.105258 (E_RNA) where: Base-Base interactions energy: -397.712 where: short stacking energy: -146.287 Base-Backbone interact. energy: 1.013 local terms energy: -121.886246 where: bonds (distance) C4'-P energy: -9.601 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -37.798 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -536.897821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.897821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.172715 (E_RNA) where: Base-Base interactions energy: -403.702 where: short stacking energy: -156.838 Base-Backbone interact. energy: -0.003 local terms energy: -133.467693 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -46.312 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: 9 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -492.393751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.393751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.809687 (E_RNA) where: Base-Base interactions energy: -366.646 where: short stacking energy: -132.632 Base-Backbone interact. energy: 0.070 local terms energy: -128.367853 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -43.359 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.135 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -602.989942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.989942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.407911 (E_RNA) where: Base-Base interactions energy: -437.250 where: short stacking energy: -161.282 Base-Backbone interact. energy: 1.248 local terms energy: -167.406337 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -32.316 flat angles C4'-P-C4' energy: -35.322 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -602.698896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.698896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.039499 (E_RNA) where: Base-Base interactions energy: -433.154 where: short stacking energy: -168.467 Base-Backbone interact. energy: -0.405 local terms energy: -169.480683 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -32.516 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -49.372 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: 5 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -589.806826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.806826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.941618 (E_RNA) where: Base-Base interactions energy: -432.803 where: short stacking energy: -162.017 Base-Backbone interact. energy: -0.001 local terms energy: -157.137937 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -585.989887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.989887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.102108 (E_RNA) where: Base-Base interactions energy: -429.450 where: short stacking energy: -167.533 Base-Backbone interact. energy: -0.576 local terms energy: -157.473210 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -50.872 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.397 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -573.815873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.815873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.151975 (E_RNA) where: Base-Base interactions energy: -429.037 where: short stacking energy: -164.467 Base-Backbone interact. energy: -0.361 local terms energy: -144.754858 where: bonds (distance) C4'-P energy: -14.078 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -48.656 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: 6, replica: 2 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -578.508541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.508541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.947606 (E_RNA) where: Base-Base interactions energy: -423.684 where: short stacking energy: -162.609 Base-Backbone interact. energy: -0.001 local terms energy: -155.262571 where: bonds (distance) C4'-P energy: -29.495 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -51.297 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: 10 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -569.785899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.785899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.134998 (E_RNA) where: Base-Base interactions energy: -424.376 where: short stacking energy: -161.419 Base-Backbone interact. energy: -0.001 local terms energy: -145.758674 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -49.532 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: 3 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -550.605526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.605526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.440747 (E_RNA) where: Base-Base interactions energy: -408.089 where: short stacking energy: -157.101 Base-Backbone interact. energy: -0.007 local terms energy: -145.976884 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.633 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -505.252287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.252287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.645639 (E_RNA) where: Base-Base interactions energy: -384.615 where: short stacking energy: -140.011 Base-Backbone interact. energy: -0.067 local terms energy: -121.961065 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -40.612 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -510.170016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.170016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.416740 (E_RNA) where: Base-Base interactions energy: -394.077 where: short stacking energy: -148.357 Base-Backbone interact. energy: -0.177 local terms energy: -117.139775 where: bonds (distance) C4'-P energy: -12.926 bonds (distance) P-C4' energy: -16.151 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -43.281 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -598.360005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.360005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.960427 (E_RNA) where: Base-Base interactions energy: -434.190 where: short stacking energy: -163.431 Base-Backbone interact. energy: -0.158 local terms energy: -164.613195 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -34.414 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -50.372 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: 2, replica: 6 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -588.510058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.510058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.834411 (E_RNA) where: Base-Base interactions energy: -429.952 where: short stacking energy: -166.101 Base-Backbone interact. energy: -0.001 local terms energy: -158.881372 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -50.199 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: 4 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -589.830553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.830553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.127873 (E_RNA) where: Base-Base interactions energy: -436.466 where: short stacking energy: -170.589 Base-Backbone interact. energy: -0.001 local terms energy: -155.594431 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.933 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -590.733489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.733489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.924430 (E_RNA) where: Base-Base interactions energy: -430.879 where: short stacking energy: -165.191 Base-Backbone interact. energy: -0.574 local terms energy: -159.471225 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -31.260 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -577.570363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.570363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.665223 (E_RNA) where: Base-Base interactions energy: -421.130 where: short stacking energy: -164.272 Base-Backbone interact. energy: -0.001 local terms energy: -156.533889 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -50.078 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: 6, replica: 2 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -573.544349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.544349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.958312 (E_RNA) where: Base-Base interactions energy: -423.515 where: short stacking energy: -163.489 Base-Backbone interact. energy: -0.009 local terms energy: -150.434590 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -48.679 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: 7, replica: 10 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -569.928097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.928097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.113651 (E_RNA) where: Base-Base interactions energy: -419.575 where: short stacking energy: -158.928 Base-Backbone interact. energy: -0.003 local terms energy: -150.535602 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -48.683 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: 8, replica: 3 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -553.378058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.378058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.861118 (E_RNA) where: Base-Base interactions energy: -405.414 where: short stacking energy: -159.353 Base-Backbone interact. energy: -0.001 local terms energy: -149.667612 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -47.507 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.221 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -528.242718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.242718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.613145 (E_RNA) where: Base-Base interactions energy: -394.727 where: short stacking energy: -149.492 Base-Backbone interact. energy: -0.077 local terms energy: -133.808976 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -44.997 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: 10, replica: 1 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -491.069962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.069962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.016997 (E_RNA) where: Base-Base interactions energy: -362.090 where: short stacking energy: -127.790 Base-Backbone interact. energy: -0.437 local terms energy: -129.881670 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -37.038 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -603.535249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.535249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.927651 (E_RNA) where: Base-Base interactions energy: -449.404 where: short stacking energy: -173.156 Base-Backbone interact. energy: 0.054 local terms energy: -154.577154 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -19.941 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -51.039 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: 4 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -595.263288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.263288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.346450 (E_RNA) where: Base-Base interactions energy: -427.309 where: short stacking energy: -164.948 Base-Backbone interact. energy: -0.002 local terms energy: -168.035839 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -591.385371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.385371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.880696 (E_RNA) where: Base-Base interactions energy: -427.973 where: short stacking energy: -161.589 Base-Backbone interact. energy: -0.788 local terms energy: -163.119655 where: bonds (distance) C4'-P energy: -29.590 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -46.853 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: 4, replica: 7 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -579.945837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.945837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.135973 (E_RNA) where: Base-Base interactions energy: -427.301 where: short stacking energy: -163.557 Base-Backbone interact. energy: -0.001 local terms energy: -152.833968 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -47.707 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -567.737494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.737494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.509974 (E_RNA) where: Base-Base interactions energy: -415.108 where: short stacking energy: -162.180 Base-Backbone interact. energy: -0.001 local terms energy: -153.401383 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -50.737 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: 6, replica: 10 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -575.829597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.829597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.573806 (E_RNA) where: Base-Base interactions energy: -413.286 where: short stacking energy: -160.439 Base-Backbone interact. energy: 2.292 local terms energy: -165.686052 where: bonds (distance) C4'-P energy: -30.701 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -51.543 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -563.161704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.161704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.426860 (E_RNA) where: Base-Base interactions energy: -412.449 where: short stacking energy: -161.533 Base-Backbone interact. energy: -0.122 local terms energy: -150.855299 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -49.836 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: 8, replica: 3 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -556.578285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.578285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.740381 (E_RNA) where: Base-Base interactions energy: -419.762 where: short stacking energy: -160.676 Base-Backbone interact. energy: -0.001 local terms energy: -143.209080 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.232 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -519.547465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.547465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.197545 (E_RNA) where: Base-Base interactions energy: -392.976 where: short stacking energy: -141.822 Base-Backbone interact. energy: -0.133 local terms energy: -127.088448 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -44.022 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: 1 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -490.327822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.327822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.942118 (E_RNA) where: Base-Base interactions energy: -382.817 where: short stacking energy: -137.687 Base-Backbone interact. energy: 1.108 local terms energy: -111.233173 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -13.292 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -35.821 Dist. restrs. and SS energy: 2.614 (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: 4 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -606.659861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.659861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.853439 (E_RNA) where: Base-Base interactions energy: -441.532 where: short stacking energy: -173.239 Base-Backbone interact. energy: -0.158 local terms energy: -165.163594 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -49.712 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: 8 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -599.300141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.300141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.624040 (E_RNA) where: Base-Base interactions energy: -434.179 where: short stacking energy: -168.214 Base-Backbone interact. energy: -0.309 local terms energy: -165.135515 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -50.951 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: 6 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -590.885771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.885771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.119682 (E_RNA) where: Base-Base interactions energy: -427.492 where: short stacking energy: -167.716 Base-Backbone interact. energy: -0.006 local terms energy: -163.927439 where: bonds (distance) C4'-P energy: -29.992 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -50.767 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -588.376447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.376447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.991554 (E_RNA) where: Base-Base interactions energy: -431.921 where: short stacking energy: -160.793 Base-Backbone interact. energy: -0.000 local terms energy: -157.070009 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -35.011 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -48.343 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: 10 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -582.056638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.056638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.291069 (E_RNA) where: Base-Base interactions energy: -421.685 where: short stacking energy: -159.335 Base-Backbone interact. energy: -0.002 local terms energy: -160.604927 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -51.427 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -572.781988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.781988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.990247 (E_RNA) where: Base-Base interactions energy: -418.384 where: short stacking energy: -158.973 Base-Backbone interact. energy: -0.001 local terms energy: -154.605492 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -48.764 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: 7, replica: 2 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -572.133362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.133362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.990640 (E_RNA) where: Base-Base interactions energy: -423.798 where: short stacking energy: -167.390 Base-Backbone interact. energy: -0.007 local terms energy: -149.184948 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -34.853 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -49.424 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: 8, replica: 3 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -563.337984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.337984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.501686 (E_RNA) where: Base-Base interactions energy: -412.307 where: short stacking energy: -159.690 Base-Backbone interact. energy: -0.280 local terms energy: -153.384134 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -35.151 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.469 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -479.664935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.664935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.427905 (E_RNA) where: Base-Base interactions energy: -367.731 where: short stacking energy: -138.164 Base-Backbone interact. energy: -0.418 local terms energy: -120.721891 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -35.984 Dist. restrs. and SS energy: 4.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.443 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -518.922807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.922807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.105766 (E_RNA) where: Base-Base interactions energy: -388.354 where: short stacking energy: -144.600 Base-Backbone interact. energy: -0.307 local terms energy: -131.190446 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -23.605 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -44.951 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -602.556810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.556810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.784275 (E_RNA) where: Base-Base interactions energy: -437.621 where: short stacking energy: -168.097 Base-Backbone interact. energy: -0.174 local terms energy: -164.989181 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -51.194 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -597.601354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.601354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.753064 (E_RNA) where: Base-Base interactions energy: -437.134 where: short stacking energy: -170.412 Base-Backbone interact. energy: -0.002 local terms energy: -160.617701 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -48.969 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: 363 Temperature: 1.000000 Total energy: -586.592981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.592981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.770517 (E_RNA) where: Base-Base interactions energy: -423.925 where: short stacking energy: -164.997 Base-Backbone interact. energy: -0.000 local terms energy: -164.140941 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -48.411 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.296 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -588.884102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.884102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.338657 (E_RNA) where: Base-Base interactions energy: -432.211 where: short stacking energy: -165.409 Base-Backbone interact. energy: -0.348 local terms energy: -158.374659 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.595 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -572.870134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.870134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.171224 (E_RNA) where: Base-Base interactions energy: -413.616 where: short stacking energy: -154.422 Base-Backbone interact. energy: -0.002 local terms energy: -159.552606 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -47.225 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: 6, replica: 5 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -577.272763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.272763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.401155 (E_RNA) where: Base-Base interactions energy: -423.333 where: short stacking energy: -160.214 Base-Backbone interact. energy: -0.206 local terms energy: -153.861957 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -563.622869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.622869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.910881 (E_RNA) where: Base-Base interactions energy: -419.998 where: short stacking energy: -158.290 Base-Backbone interact. energy: -0.217 local terms energy: -143.695516 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -48.962 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: 8, replica: 3 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -551.332848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.332848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.145856 (E_RNA) where: Base-Base interactions energy: -416.320 where: short stacking energy: -158.898 Base-Backbone interact. energy: -0.001 local terms energy: -136.884700 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -46.791 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.059 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -495.125707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.125707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.826601 (E_RNA) where: Base-Base interactions energy: -371.103 where: short stacking energy: -133.809 Base-Backbone interact. energy: 0.393 local terms energy: -128.734055 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -34.843 Dist. restrs. and SS energy: 3.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -541.805825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.805825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.147911 (E_RNA) where: Base-Base interactions energy: -409.362 where: short stacking energy: -159.680 Base-Backbone interact. energy: -0.481 local terms energy: -132.304467 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -48.781 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: 1, replica: 8 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -615.991422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.991422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.045105 (E_RNA) where: Base-Base interactions energy: -446.964 where: short stacking energy: -171.700 Base-Backbone interact. energy: -0.281 local terms energy: -168.800338 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -35.015 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -596.154760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.154760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.469920 (E_RNA) where: Base-Base interactions energy: -432.823 where: short stacking energy: -167.141 Base-Backbone interact. energy: -0.000 local terms energy: -163.646598 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -49.891 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -585.452622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.452622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.677933 (E_RNA) where: Base-Base interactions energy: -427.914 where: short stacking energy: -168.729 Base-Backbone interact. energy: -0.002 local terms energy: -157.762173 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: -46.993 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: 4, replica: 10 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -591.378174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.378174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.781336 (E_RNA) where: Base-Base interactions energy: -433.294 where: short stacking energy: -168.475 Base-Backbone interact. energy: -0.001 local terms energy: -159.052061 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -33.098 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -578.347046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.347046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.671954 (E_RNA) where: Base-Base interactions energy: -428.991 where: short stacking energy: -161.868 Base-Backbone interact. energy: -0.006 local terms energy: -149.675695 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -47.153 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -564.184869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.184869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.897977 (E_RNA) where: Base-Base interactions energy: -422.131 where: short stacking energy: -159.728 Base-Backbone interact. energy: -0.283 local terms energy: -145.600623 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -47.080 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.117 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -572.218848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.218848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.709290 (E_RNA) where: Base-Base interactions energy: -426.446 where: short stacking energy: -163.783 Base-Backbone interact. energy: -0.239 local terms energy: -146.024080 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -50.072 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: 8, replica: 2 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -559.661301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.661301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.887945 (E_RNA) where: Base-Base interactions energy: -406.635 where: short stacking energy: -154.204 Base-Backbone interact. energy: -0.004 local terms energy: -153.248644 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -47.953 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: 9, replica: 9 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -526.816819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.816819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.644202 (E_RNA) where: Base-Base interactions energy: -400.502 where: short stacking energy: -153.734 Base-Backbone interact. energy: -0.043 local terms energy: -127.669749 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -44.618 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -499.345408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.345408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.902366 (E_RNA) where: Base-Base interactions energy: -382.525 where: short stacking energy: -147.738 Base-Backbone interact. energy: 1.765 local terms energy: -120.142126 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -22.355 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -39.286 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: 1, replica: 8 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -616.446462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.446462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.532064 (E_RNA) where: Base-Base interactions energy: -450.087 where: short stacking energy: -174.251 Base-Backbone interact. energy: -0.000 local terms energy: -166.444812 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -32.523 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -48.245 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -604.744704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.744704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.130504 (E_RNA) where: Base-Base interactions energy: -438.506 where: short stacking energy: -167.368 Base-Backbone interact. energy: -0.158 local terms energy: -166.466508 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -50.057 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: 6 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -584.465804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.465804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.687964 (E_RNA) where: Base-Base interactions energy: -425.045 where: short stacking energy: -163.828 Base-Backbone interact. energy: -0.000 local terms energy: -162.641362 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.999 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -578.406760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.406760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.025557 (E_RNA) where: Base-Base interactions energy: -423.401 where: short stacking energy: -163.012 Base-Backbone interact. energy: -0.027 local terms energy: -155.597151 where: bonds (distance) C4'-P energy: -30.008 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -46.677 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: 10 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -579.364001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.364001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.658714 (E_RNA) where: Base-Base interactions energy: -423.534 where: short stacking energy: -158.137 Base-Backbone interact. energy: 0.864 local terms energy: -157.720584 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -35.933 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -567.063442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.063442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.450699 (E_RNA) where: Base-Base interactions energy: -432.460 where: short stacking energy: -169.308 Base-Backbone interact. energy: -0.002 local terms energy: -134.988749 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -23.162 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -47.531 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: 7, replica: 7 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -565.026000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.026000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.672270 (E_RNA) where: Base-Base interactions energy: -419.368 where: short stacking energy: -162.215 Base-Backbone interact. energy: -0.001 local terms energy: -146.303395 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -46.049 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: 9 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -548.493195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.493195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.280673 (E_RNA) where: Base-Base interactions energy: -406.609 where: short stacking energy: -159.001 Base-Backbone interact. energy: -0.066 local terms energy: -143.378870 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -49.891 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -545.707221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.707221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.893179 (E_RNA) where: Base-Base interactions energy: -404.517 where: short stacking energy: -152.036 Base-Backbone interact. energy: -0.001 local terms energy: -141.375392 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -47.158 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: 10, replica: 1 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -487.794555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.794555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.109381 (E_RNA) where: Base-Base interactions energy: -362.707 where: short stacking energy: -126.469 Base-Backbone interact. energy: -1.137 local terms energy: -126.772875 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -39.230 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -602.393072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.393072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.637092 (E_RNA) where: Base-Base interactions energy: -432.349 where: short stacking energy: -168.559 Base-Backbone interact. energy: -0.003 local terms energy: -170.285846 where: bonds (distance) C4'-P energy: -32.007 bonds (distance) P-C4' energy: -32.598 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -49.123 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: 8 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -588.501577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.501577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.531003 (E_RNA) where: Base-Base interactions energy: -434.422 where: short stacking energy: -162.658 Base-Backbone interact. energy: -0.001 local terms energy: -154.108513 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -49.241 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: 6 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -583.016196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.016196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.374819 (E_RNA) where: Base-Base interactions energy: -424.166 where: short stacking energy: -161.847 Base-Backbone interact. energy: -0.212 local terms energy: -159.386239 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -51.503 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -572.266922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.266922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.737596 (E_RNA) where: Base-Base interactions energy: -425.859 where: short stacking energy: -164.169 Base-Backbone interact. energy: -0.012 local terms energy: -146.866229 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -45.541 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -575.591895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.591895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.843194 (E_RNA) where: Base-Base interactions energy: -428.006 where: short stacking energy: -168.125 Base-Backbone interact. energy: -0.285 local terms energy: -147.552340 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -50.773 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: 6, replica: 10 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -578.722955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.722955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.960851 (E_RNA) where: Base-Base interactions energy: -420.779 where: short stacking energy: -164.745 Base-Backbone interact. energy: -0.299 local terms energy: -157.883693 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -48.387 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: 7, replica: 9 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -553.945236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.945236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.153617 (E_RNA) where: Base-Base interactions energy: -416.039 where: short stacking energy: -161.918 Base-Backbone interact. energy: -0.002 local terms energy: -138.112922 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -23.254 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -48.124 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: 8, replica: 7 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -558.270905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.270905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.036708 (E_RNA) where: Base-Base interactions energy: -410.852 where: short stacking energy: -154.041 Base-Backbone interact. energy: -0.003 local terms energy: -148.451328 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -47.185 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -535.836228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.836228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.185635 (E_RNA) where: Base-Base interactions energy: -403.360 where: short stacking energy: -151.939 Base-Backbone interact. energy: -0.162 local terms energy: -132.664129 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -15.655 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -49.066 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: 10, replica: 1 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -497.017950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.017950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.800302 (E_RNA) where: Base-Base interactions energy: -365.610 where: short stacking energy: -133.056 Base-Backbone interact. energy: -1.436 local terms energy: -130.996643 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -40.136 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -603.800067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.800067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.995671 (E_RNA) where: Base-Base interactions energy: -440.840 where: short stacking energy: -167.002 Base-Backbone interact. energy: -0.011 local terms energy: -163.144129 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -31.584 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -600.398086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.398086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.599523 (E_RNA) where: Base-Base interactions energy: -438.148 where: short stacking energy: -175.330 Base-Backbone interact. energy: -0.016 local terms energy: -162.435419 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -50.660 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: 3, replica: 8 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -583.174822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.174822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.421007 (E_RNA) where: Base-Base interactions energy: -425.151 where: short stacking energy: -162.925 Base-Backbone interact. energy: -0.017 local terms energy: -158.252730 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -35.295 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -45.505 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: 367 Temperature: 1.050000 Total energy: -587.630118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.630118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.858689 (E_RNA) where: Base-Base interactions energy: -420.727 where: short stacking energy: -157.141 Base-Backbone interact. energy: -0.214 local terms energy: -166.918082 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -27.345 tors. eta vs tors. theta energy: -50.055 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: 5, replica: 5 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -567.334344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.334344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.067423 (E_RNA) where: Base-Base interactions energy: -425.212 where: short stacking energy: -164.344 Base-Backbone interact. energy: -0.049 local terms energy: -142.806613 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -47.227 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: 9 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -581.982542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.982542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.905815 (E_RNA) where: Base-Base interactions energy: -432.072 where: short stacking energy: -162.620 Base-Backbone interact. energy: -0.001 local terms energy: -151.050835 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -574.057642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.057642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.327717 (E_RNA) where: Base-Base interactions energy: -424.487 where: short stacking energy: -169.660 Base-Backbone interact. energy: -0.002 local terms energy: -152.877421 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.038 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -545.714635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.714635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.179732 (E_RNA) where: Base-Base interactions energy: -398.928 where: short stacking energy: -150.952 Base-Backbone interact. energy: -0.004 local terms energy: -147.247448 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -50.438 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: 9, replica: 7 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -543.142832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.142832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.692529 (E_RNA) where: Base-Base interactions energy: -415.338 where: short stacking energy: -159.457 Base-Backbone interact. energy: -0.440 local terms energy: -127.914201 where: bonds (distance) C4'-P energy: -13.141 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -46.609 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: 10, replica: 1 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -497.876138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.876138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.067815 (E_RNA) where: Base-Base interactions energy: -369.662 where: short stacking energy: -134.196 Base-Backbone interact. energy: -0.669 local terms energy: -129.737091 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -40.063 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -597.624408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.624408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.949273 (E_RNA) where: Base-Base interactions energy: -428.817 where: short stacking energy: -165.719 Base-Backbone interact. energy: -0.126 local terms energy: -169.006030 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -35.924 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -50.896 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: 4 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -603.089281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.089281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.415330 (E_RNA) where: Base-Base interactions energy: -434.035 where: short stacking energy: -171.874 Base-Backbone interact. energy: -0.076 local terms energy: -169.304674 where: bonds (distance) C4'-P energy: -31.063 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -51.569 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: 3 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -589.928475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.928475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.405844 (E_RNA) where: Base-Base interactions energy: -434.048 where: short stacking energy: -167.876 Base-Backbone interact. energy: -0.075 local terms energy: -156.281890 where: bonds (distance) C4'-P energy: -31.021 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -48.671 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: 8 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -582.041436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.041436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.316514 (E_RNA) where: Base-Base interactions energy: -434.554 where: short stacking energy: -167.128 Base-Backbone interact. energy: -0.000 local terms energy: -147.761719 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -51.332 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: 9 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -580.300072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.300072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.517124 (E_RNA) where: Base-Base interactions energy: -421.730 where: short stacking energy: -166.758 Base-Backbone interact. energy: -0.324 local terms energy: -159.239008 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -47.305 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -571.827481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.827481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.291709 (E_RNA) where: Base-Base interactions energy: -413.310 where: short stacking energy: -160.672 Base-Backbone interact. energy: -0.002 local terms energy: -158.980091 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -567.113484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.113484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.308641 (E_RNA) where: Base-Base interactions energy: -424.642 where: short stacking energy: -159.008 Base-Backbone interact. energy: -0.001 local terms energy: -144.234646 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.569 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -556.115875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.115875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.505944 (E_RNA) where: Base-Base interactions energy: -410.068 where: short stacking energy: -156.026 Base-Backbone interact. energy: -0.233 local terms energy: -146.205300 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -48.419 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: 9, replica: 7 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -550.807739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.807739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.481650 (E_RNA) where: Base-Base interactions energy: -400.576 where: short stacking energy: -157.201 Base-Backbone interact. energy: -0.001 local terms energy: -150.904613 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -47.434 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: 10, replica: 1 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -506.809359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.809359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.011014 (E_RNA) where: Base-Base interactions energy: -377.193 where: short stacking energy: -138.570 Base-Backbone interact. energy: -0.968 local terms energy: -131.799949 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -38.841 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -592.902559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.902559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.171139 (E_RNA) where: Base-Base interactions energy: -439.404 where: short stacking energy: -163.778 Base-Backbone interact. energy: 0.959 local terms energy: -154.726712 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -33.924 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -607.766468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.766468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.816358 (E_RNA) where: Base-Base interactions energy: -445.106 where: short stacking energy: -172.634 Base-Backbone interact. energy: -0.000 local terms energy: -163.072606 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -52.869 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -588.771180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.771180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.107629 (E_RNA) where: Base-Base interactions energy: -441.419 where: short stacking energy: -167.745 Base-Backbone interact. energy: -0.004 local terms energy: -148.514360 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -581.445588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.445588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.685070 (E_RNA) where: Base-Base interactions energy: -427.118 where: short stacking energy: -162.513 Base-Backbone interact. energy: -0.003 local terms energy: -154.563911 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -52.497 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -575.519067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.519067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.720529 (E_RNA) where: Base-Base interactions energy: -423.364 where: short stacking energy: -160.541 Base-Backbone interact. energy: -0.212 local terms energy: -152.144473 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -45.288 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -575.553927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.553927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.037736 (E_RNA) where: Base-Base interactions energy: -419.719 where: short stacking energy: -164.116 Base-Backbone interact. energy: -0.002 local terms energy: -156.317001 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -50.580 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: 7, replica: 5 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -565.692286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.692286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.871143 (E_RNA) where: Base-Base interactions energy: -417.408 where: short stacking energy: -157.437 Base-Backbone interact. energy: -0.008 local terms energy: -148.454827 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: -48.739 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: 7 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -559.100228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.100228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.755965 (E_RNA) where: Base-Base interactions energy: -418.723 where: short stacking energy: -165.067 Base-Backbone interact. energy: -0.001 local terms energy: -141.031616 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -49.206 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: 9, replica: 2 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -557.567289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.567289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.342337 (E_RNA) where: Base-Base interactions energy: -404.611 where: short stacking energy: -156.119 Base-Backbone interact. energy: -0.006 local terms energy: -153.724763 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -49.255 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: 10, replica: 1 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -486.763334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.763334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.613901 (E_RNA) where: Base-Base interactions energy: -364.489 where: short stacking energy: -134.226 Base-Backbone interact. energy: 0.363 local terms energy: -123.490685 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -21.053 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -38.493 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -603.563772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.563772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.810614 (E_RNA) where: Base-Base interactions energy: -440.345 where: short stacking energy: -164.728 Base-Backbone interact. energy: -0.632 local terms energy: -162.834228 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -592.357471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.357471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.637894 (E_RNA) where: Base-Base interactions energy: -436.859 where: short stacking energy: -169.181 Base-Backbone interact. energy: -0.008 local terms energy: -156.102196 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -51.183 Dist. restrs. and SS energy: 0.280 (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: 9 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -591.586231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.586231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.016463 (E_RNA) where: Base-Base interactions energy: -426.017 where: short stacking energy: -159.823 Base-Backbone interact. energy: -0.005 local terms energy: -165.994643 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -48.991 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: 4, replica: 3 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -593.069569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.069569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.192668 (E_RNA) where: Base-Base interactions energy: -437.993 where: short stacking energy: -170.221 Base-Backbone interact. energy: -0.001 local terms energy: -159.066865 where: bonds (distance) C4'-P energy: -31.203 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.868 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -578.678615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.678615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.921289 (E_RNA) where: Base-Base interactions energy: -416.461 where: short stacking energy: -159.753 Base-Backbone interact. energy: -0.002 local terms energy: -162.458031 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -34.888 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -47.255 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: 8 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -580.742532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.742532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.171723 (E_RNA) where: Base-Base interactions energy: -422.277 where: short stacking energy: -162.904 Base-Backbone interact. energy: -0.315 local terms energy: -158.579312 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -48.922 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: 5 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -567.301547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.301547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.748543 (E_RNA) where: Base-Base interactions energy: -414.071 where: short stacking energy: -157.707 Base-Backbone interact. energy: -0.178 local terms energy: -153.500072 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -48.862 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: 8, replica: 7 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -570.592166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.592166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.293726 (E_RNA) where: Base-Base interactions energy: -421.869 where: short stacking energy: -162.741 Base-Backbone interact. energy: -0.122 local terms energy: -149.302431 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -32.137 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -47.294 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: 2 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -543.781391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.781391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.119030 (E_RNA) where: Base-Base interactions energy: -402.146 where: short stacking energy: -153.034 Base-Backbone interact. energy: -0.011 local terms energy: -141.962341 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -46.376 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: 10, replica: 1 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -494.717338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.717338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.752070 (E_RNA) where: Base-Base interactions energy: -376.079 where: short stacking energy: -136.338 Base-Backbone interact. energy: 1.557 local terms energy: -121.230008 where: bonds (distance) C4'-P energy: -15.335 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -40.290 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: 1, replica: 4 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -616.551233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.551233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.870576 (E_RNA) where: Base-Base interactions energy: -447.927 where: short stacking energy: -173.622 Base-Backbone interact. energy: -0.002 local terms energy: -169.981342 where: bonds (distance) C4'-P energy: -31.492 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -51.595 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.039 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -596.343266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.343266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.616189 (E_RNA) where: Base-Base interactions energy: -435.424 where: short stacking energy: -166.459 Base-Backbone interact. energy: -0.315 local terms energy: -160.877544 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -47.409 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -597.323243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.323243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.060497 (E_RNA) where: Base-Base interactions energy: -433.605 where: short stacking energy: -176.727 Base-Backbone interact. energy: 0.186 local terms energy: -164.641443 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -50.138 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: 4, replica: 10 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -587.196316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.196316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.559512 (E_RNA) where: Base-Base interactions energy: -432.006 where: short stacking energy: -165.804 Base-Backbone interact. energy: -0.008 local terms energy: -155.546288 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -50.318 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: 371 Temperature: 1.100000 Total energy: -583.362214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.362214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.529399 (E_RNA) where: Base-Base interactions energy: -424.677 where: short stacking energy: -165.666 Base-Backbone interact. energy: -0.000 local terms energy: -160.965064 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.113 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -579.450112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.450112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.028893 (E_RNA) where: Base-Base interactions energy: -425.842 where: short stacking energy: -163.949 Base-Backbone interact. energy: -0.036 local terms energy: -154.150658 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -49.841 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: 8 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -573.937261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.937261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.439456 (E_RNA) where: Base-Base interactions energy: -412.899 where: short stacking energy: -160.842 Base-Backbone interact. energy: -0.001 local terms energy: -161.539761 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -51.398 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: 7 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -551.453500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.453500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.792725 (E_RNA) where: Base-Base interactions energy: -409.705 where: short stacking energy: -159.215 Base-Backbone interact. energy: -0.002 local terms energy: -142.207918 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.339 (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: 2 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -551.810167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.810167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.953766 (E_RNA) where: Base-Base interactions energy: -405.168 where: short stacking energy: -152.533 Base-Backbone interact. energy: -0.014 local terms energy: -146.771893 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -49.549 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: 10, replica: 1 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -495.331305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.331305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.067056 (E_RNA) where: Base-Base interactions energy: -366.449 where: short stacking energy: -129.872 Base-Backbone interact. energy: -1.086 local terms energy: -128.532504 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -8.641 tors. eta vs tors. theta energy: -39.506 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: 1, replica: 6 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -602.998102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.998102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.190706 (E_RNA) where: Base-Base interactions energy: -440.782 where: short stacking energy: -171.812 Base-Backbone interact. energy: -0.127 local terms energy: -162.282272 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -598.859066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.859066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.325343 (E_RNA) where: Base-Base interactions energy: -436.130 where: short stacking energy: -166.233 Base-Backbone interact. energy: -0.042 local terms energy: -163.153198 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -35.845 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -46.938 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: 3, replica: 10 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -590.698026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.698026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.850771 (E_RNA) where: Base-Base interactions energy: -430.937 where: short stacking energy: -168.212 Base-Backbone interact. energy: -0.240 local terms energy: -159.673262 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -48.742 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: 4, replica: 9 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -581.570832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.570832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.955740 (E_RNA) where: Base-Base interactions energy: -426.525 where: short stacking energy: -168.831 Base-Backbone interact. energy: -0.132 local terms energy: -155.299302 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -48.170 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: 5, replica: 5 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -577.993029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.993029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.868526 (E_RNA) where: Base-Base interactions energy: -420.394 where: short stacking energy: -161.565 Base-Backbone interact. energy: -0.709 local terms energy: -157.766062 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -50.911 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -574.082519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.082519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.444437 (E_RNA) where: Base-Base interactions energy: -418.381 where: short stacking energy: -160.606 Base-Backbone interact. energy: -0.003 local terms energy: -156.060471 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -31.701 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -51.277 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: 7 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -568.127210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.127210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.286667 (E_RNA) where: Base-Base interactions energy: -422.072 where: short stacking energy: -161.693 Base-Backbone interact. energy: -0.001 local terms energy: -146.214037 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -46.103 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -558.653183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.653183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.063036 (E_RNA) where: Base-Base interactions energy: -417.465 where: short stacking energy: -161.855 Base-Backbone interact. energy: -0.001 local terms energy: -141.597182 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -47.472 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: 9, replica: 2 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -545.403247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.403247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.805845 (E_RNA) where: Base-Base interactions energy: -406.466 where: short stacking energy: -155.608 Base-Backbone interact. energy: -0.003 local terms energy: -139.336798 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -46.626 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: 10, replica: 1 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -505.018275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.018275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.509525 (E_RNA) where: Base-Base interactions energy: -376.652 where: short stacking energy: -138.451 Base-Backbone interact. energy: 0.147 local terms energy: -130.250118 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -41.103 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -597.617961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.617961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.651694 (E_RNA) where: Base-Base interactions energy: -432.351 where: short stacking energy: -167.979 Base-Backbone interact. energy: -0.033 local terms energy: -166.126210 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -51.110 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -588.382670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.382670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.769770 (E_RNA) where: Base-Base interactions energy: -428.812 where: short stacking energy: -161.420 Base-Backbone interact. energy: 1.987 local terms energy: -161.945105 where: bonds (distance) C4'-P energy: -34.404 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -47.558 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: 3, replica: 4 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -593.518132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.518132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.777301 (E_RNA) where: Base-Base interactions energy: -439.255 where: short stacking energy: -169.503 Base-Backbone interact. energy: -0.575 local terms energy: -153.947296 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -49.963 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: 9 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -581.248265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.248265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.404825 (E_RNA) where: Base-Base interactions energy: -423.317 where: short stacking energy: -155.407 Base-Backbone interact. energy: -0.001 local terms energy: -158.087342 where: bonds (distance) C4'-P energy: -30.340 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -47.591 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: 5, replica: 5 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -570.986632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.986632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.203399 (E_RNA) where: Base-Base interactions energy: -412.185 where: short stacking energy: -159.781 Base-Backbone interact. energy: -0.004 local terms energy: -159.014884 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -49.263 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: 6, replica: 3 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -565.320591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.320591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.553315 (E_RNA) where: Base-Base interactions energy: -423.168 where: short stacking energy: -160.324 Base-Backbone interact. energy: 0.119 local terms energy: -144.213519 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -48.709 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -556.444831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.444831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.061043 (E_RNA) where: Base-Base interactions energy: -402.959 where: short stacking energy: -149.130 Base-Backbone interact. energy: -0.013 local terms energy: -154.089534 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -49.337 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: 8, replica: 2 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -555.408966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.408966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.677870 (E_RNA) where: Base-Base interactions energy: -411.855 where: short stacking energy: -157.549 Base-Backbone interact. energy: -0.008 local terms energy: -143.814999 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -44.941 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: 9, replica: 8 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -549.042065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.042065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.197852 (E_RNA) where: Base-Base interactions energy: -409.043 where: short stacking energy: -155.474 Base-Backbone interact. energy: -0.035 local terms energy: -140.119770 where: bonds (distance) C4'-P energy: -16.212 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -49.117 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: 10, replica: 1 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -480.634127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.634127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.831211 (E_RNA) where: Base-Base interactions energy: -373.638 where: short stacking energy: -132.998 Base-Backbone interact. energy: -0.664 local terms energy: -108.528540 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -12.234 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -34.239 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: 6 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -603.157877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.157877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.393641 (E_RNA) where: Base-Base interactions energy: -443.856 where: short stacking energy: -170.380 Base-Backbone interact. energy: -0.002 local terms energy: -159.535704 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: -50.706 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: 10 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -596.706719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.706719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.961711 (E_RNA) where: Base-Base interactions energy: -442.938 where: short stacking energy: -173.194 Base-Backbone interact. energy: -0.124 local terms energy: -153.898958 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -51.308 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: 4 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -603.111564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.111564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.439318 (E_RNA) where: Base-Base interactions energy: -445.162 where: short stacking energy: -171.801 Base-Backbone interact. energy: -0.002 local terms energy: -158.275049 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -48.627 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -580.375434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.375434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.512169 (E_RNA) where: Base-Base interactions energy: -425.613 where: short stacking energy: -167.789 Base-Backbone interact. energy: -0.007 local terms energy: -154.892299 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -50.591 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: 5, replica: 3 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -569.987192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.987192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.312837 (E_RNA) where: Base-Base interactions energy: -420.194 where: short stacking energy: -154.710 Base-Backbone interact. energy: -0.018 local terms energy: -150.153012 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -32.628 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -567.058252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.058252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.706616 (E_RNA) where: Base-Base interactions energy: -419.992 where: short stacking energy: -162.041 Base-Backbone interact. energy: -0.001 local terms energy: -147.713698 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -48.379 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: 7, replica: 7 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -572.422187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.422187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.563814 (E_RNA) where: Base-Base interactions energy: -421.576 where: short stacking energy: -160.060 Base-Backbone interact. energy: -0.002 local terms energy: -150.985262 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -47.391 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: 8, replica: 2 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -549.395814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.395814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.136367 (E_RNA) where: Base-Base interactions energy: -403.957 where: short stacking energy: -158.583 Base-Backbone interact. energy: -0.001 local terms energy: -146.178340 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -48.892 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: 9, replica: 8 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -548.292897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.292897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.753852 (E_RNA) where: Base-Base interactions energy: -406.475 where: short stacking energy: -156.043 Base-Backbone interact. energy: -0.003 local terms energy: -142.275746 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -50.552 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: 10, replica: 1 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -500.763724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.763724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.150127 (E_RNA) where: Base-Base interactions energy: -368.912 where: short stacking energy: -137.332 Base-Backbone interact. energy: 0.966 local terms energy: -134.204428 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -40.190 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: 1, replica: 6 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -600.238117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.238117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.444988 (E_RNA) where: Base-Base interactions energy: -437.309 where: short stacking energy: -170.169 Base-Backbone interact. energy: 0.662 local terms energy: -163.798572 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -49.982 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: 4 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -600.576111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.576111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.060844 (E_RNA) where: Base-Base interactions energy: -443.707 where: short stacking energy: -174.926 Base-Backbone interact. energy: -0.006 local terms energy: -157.347720 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -27.556 tors. eta vs tors. theta energy: -51.360 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -593.417538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.417538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.696002 (E_RNA) where: Base-Base interactions energy: -435.700 where: short stacking energy: -165.409 Base-Backbone interact. energy: -0.011 local terms energy: -157.985151 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -584.039506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.039506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.526952 (E_RNA) where: Base-Base interactions energy: -428.907 where: short stacking energy: -167.651 Base-Backbone interact. energy: -0.587 local terms energy: -155.348852 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -35.570 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -51.543 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -586.352956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.352956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.910273 (E_RNA) where: Base-Base interactions energy: -433.948 where: short stacking energy: -165.126 Base-Backbone interact. energy: -0.004 local terms energy: -152.958466 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -48.016 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -570.909728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.909728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.532859 (E_RNA) where: Base-Base interactions energy: -413.311 where: short stacking energy: -157.867 Base-Backbone interact. energy: -0.658 local terms energy: -157.564101 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -50.539 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: 375 Temperature: 1.200000 Total energy: -561.760557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.760557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.290169 (E_RNA) where: Base-Base interactions energy: -414.780 where: short stacking energy: -155.119 Base-Backbone interact. energy: -0.009 local terms energy: -147.501370 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -50.105 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: 2 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -552.415432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.415432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.032077 (E_RNA) where: Base-Base interactions energy: -402.690 where: short stacking energy: -152.520 Base-Backbone interact. energy: -0.001 local terms energy: -150.340891 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -47.680 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: 375 Temperature: 1.300000 Total energy: -542.437931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.437931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.786906 (E_RNA) where: Base-Base interactions energy: -395.145 where: short stacking energy: -149.291 Base-Backbone interact. energy: -0.000 local terms energy: -147.641823 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -18.149 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -49.844 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: 10, replica: 1 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -503.228032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.228032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.357522 (E_RNA) where: Base-Base interactions energy: -373.799 where: short stacking energy: -133.716 Base-Backbone interact. energy: -1.130 local terms energy: -130.428525 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -37.393 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: 1, replica: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -599.618856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.618856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.908557 (E_RNA) where: Base-Base interactions energy: -438.311 where: short stacking energy: -170.625 Base-Backbone interact. energy: -0.001 local terms energy: -161.596299 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -48.118 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -601.626912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.626912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.896228 (E_RNA) where: Base-Base interactions energy: -443.566 where: short stacking energy: -174.780 Base-Backbone interact. energy: -0.004 local terms energy: -158.491825 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -51.733 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -588.022410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.022410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.922257 (E_RNA) where: Base-Base interactions energy: -425.248 where: short stacking energy: -165.135 Base-Backbone interact. energy: -0.001 local terms energy: -163.672983 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -27.519 tors. eta vs tors. theta energy: -47.858 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: 3 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -586.137047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.137047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.445096 (E_RNA) where: Base-Base interactions energy: -431.499 where: short stacking energy: -168.546 Base-Backbone interact. energy: -0.001 local terms energy: -155.613604 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -582.567764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.567764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.938247 (E_RNA) where: Base-Base interactions energy: -421.363 where: short stacking energy: -161.134 Base-Backbone interact. energy: -0.006 local terms energy: -161.568545 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -35.114 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -49.456 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: 5 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -572.806473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.806473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.223243 (E_RNA) where: Base-Base interactions energy: -432.646 where: short stacking energy: -172.015 Base-Backbone interact. energy: -0.063 local terms energy: -140.514246 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -48.361 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: 7, replica: 2 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -568.017165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.017165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.570755 (E_RNA) where: Base-Base interactions energy: -410.013 where: short stacking energy: -161.260 Base-Backbone interact. energy: -0.041 local terms energy: -158.515893 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -48.762 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: 8, replica: 7 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -554.597609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.597609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.164961 (E_RNA) where: Base-Base interactions energy: -412.890 where: short stacking energy: -157.533 Base-Backbone interact. energy: -0.000 local terms energy: -142.274455 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -18.550 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -48.647 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: 9, replica: 1 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -502.829631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.829631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.120908 (E_RNA) where: Base-Base interactions energy: -375.121 where: short stacking energy: -138.107 Base-Backbone interact. energy: -0.703 local terms energy: -129.296786 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -37.606 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -552.819680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.819680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.131944 (E_RNA) where: Base-Base interactions energy: -402.288 where: short stacking energy: -152.318 Base-Backbone interact. energy: -0.136 local terms energy: -150.707828 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -45.571 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: 1, replica: 6 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -608.181436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.181436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.543847 (E_RNA) where: Base-Base interactions energy: -441.702 where: short stacking energy: -172.266 Base-Backbone interact. energy: -0.003 local terms energy: -166.838997 where: bonds (distance) C4'-P energy: -32.146 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -605.761565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.761565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.042042 (E_RNA) where: Base-Base interactions energy: -437.346 where: short stacking energy: -170.446 Base-Backbone interact. energy: -0.125 local terms energy: -168.570360 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -31.483 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -30.259 tors. eta vs tors. theta energy: -48.858 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: 4 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -593.542319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.542319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.672873 (E_RNA) where: Base-Base interactions energy: -435.517 where: short stacking energy: -171.350 Base-Backbone interact. energy: -0.005 local terms energy: -158.434890 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -582.954376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.954376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.402940 (E_RNA) where: Base-Base interactions energy: -428.224 where: short stacking energy: -165.461 Base-Backbone interact. energy: -0.281 local terms energy: -154.897629 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -49.973 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: 5, replica: 3 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -580.844669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.844669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.191718 (E_RNA) where: Base-Base interactions energy: -429.253 where: short stacking energy: -163.177 Base-Backbone interact. energy: -0.004 local terms energy: -152.578297 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -48.103 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -572.677237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.677237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.835920 (E_RNA) where: Base-Base interactions energy: -421.448 where: short stacking energy: -158.706 Base-Backbone interact. energy: -0.008 local terms energy: -151.379840 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -48.972 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: 5 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -566.820485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.820485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.326667 (E_RNA) where: Base-Base interactions energy: -421.979 where: short stacking energy: -160.418 Base-Backbone interact. energy: -0.000 local terms energy: -145.346827 where: bonds (distance) C4'-P energy: -15.389 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -49.064 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: 8, replica: 7 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -559.427767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.427767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.620893 (E_RNA) where: Base-Base interactions energy: -419.776 where: short stacking energy: -157.686 Base-Backbone interact. energy: -0.042 local terms energy: -139.803506 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -47.751 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: 9, replica: 1 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -496.295664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.295664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.516918 (E_RNA) where: Base-Base interactions energy: -365.406 where: short stacking energy: -129.899 Base-Backbone interact. energy: 0.033 local terms energy: -133.143953 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: -39.064 Dist. restrs. and SS energy: 2.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -545.061397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.061397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.498368 (E_RNA) where: Base-Base interactions energy: -412.268 where: short stacking energy: -156.314 Base-Backbone interact. energy: -0.589 local terms energy: -132.640537 where: bonds (distance) C4'-P energy: -18.419 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -46.263 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: 6 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -609.576342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.576342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.755009 (E_RNA) where: Base-Base interactions energy: -439.208 where: short stacking energy: -169.926 Base-Backbone interact. energy: -0.000 local terms energy: -170.546801 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -27.345 tors. eta vs tors. theta energy: -48.701 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: 378 Temperature: 0.950000 Total energy: -594.957224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.957224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.388992 (E_RNA) where: Base-Base interactions energy: -435.566 where: short stacking energy: -165.621 Base-Backbone interact. energy: -0.015 local terms energy: -159.807615 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -595.987810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.987810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.258001 (E_RNA) where: Base-Base interactions energy: -436.624 where: short stacking energy: -166.522 Base-Backbone interact. energy: -0.002 local terms energy: -159.632892 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -50.204 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: 9 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -590.753936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.753936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.879299 (E_RNA) where: Base-Base interactions energy: -432.630 where: short stacking energy: -170.084 Base-Backbone interact. energy: -0.592 local terms energy: -157.658091 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -50.134 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: 2 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -580.232818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.232818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.361631 (E_RNA) where: Base-Base interactions energy: -423.801 where: short stacking energy: -158.594 Base-Backbone interact. energy: -0.001 local terms energy: -156.559781 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -32.747 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -46.923 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: 6, replica: 3 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -572.185362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.185362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.653366 (E_RNA) where: Base-Base interactions energy: -423.840 where: short stacking energy: -164.521 Base-Backbone interact. energy: -0.001 local terms energy: -148.887647 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -567.530172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.530172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.310173 (E_RNA) where: Base-Base interactions energy: -418.345 where: short stacking energy: -153.690 Base-Backbone interact. energy: -0.574 local terms energy: -149.392016 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -46.643 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: 8, replica: 5 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -571.985436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.985436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.689177 (E_RNA) where: Base-Base interactions energy: -422.866 where: short stacking energy: -164.902 Base-Backbone interact. energy: -0.003 local terms energy: -149.819775 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -19.399 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -52.305 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -563.213362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.213362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.418154 (E_RNA) where: Base-Base interactions energy: -417.504 where: short stacking energy: -159.877 Base-Backbone interact. energy: -0.572 local terms energy: -145.341714 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -46.881 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: 10, replica: 1 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -496.391524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.391524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.856049 (E_RNA) where: Base-Base interactions energy: -363.195 where: short stacking energy: -132.447 Base-Backbone interact. energy: -0.054 local terms energy: -137.606916 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -42.804 Dist. restrs. and SS energy: 4.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -605.765941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.765941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.093122 (E_RNA) where: Base-Base interactions energy: -432.306 where: short stacking energy: -168.706 Base-Backbone interact. energy: -0.166 local terms energy: -173.620773 where: bonds (distance) C4'-P energy: -29.817 bonds (distance) P-C4' energy: -34.131 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -50.857 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: 10 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -596.077541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.077541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.276359 (E_RNA) where: Base-Base interactions energy: -431.181 where: short stacking energy: -167.254 Base-Backbone interact. energy: -0.007 local terms energy: -165.178340 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -32.908 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.199 (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: 4 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -598.321084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.321084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.412498 (E_RNA) where: Base-Base interactions energy: -437.931 where: short stacking energy: -167.577 Base-Backbone interact. energy: 0.415 local terms energy: -160.897079 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -49.863 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: 9 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -589.289222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.289222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.942903 (E_RNA) where: Base-Base interactions energy: -428.822 where: short stacking energy: -169.248 Base-Backbone interact. energy: -0.006 local terms energy: -161.115039 where: bonds (distance) C4'-P energy: -31.883 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -51.063 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: 2 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -590.714376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.714376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.912259 (E_RNA) where: Base-Base interactions energy: -431.567 where: short stacking energy: -166.074 Base-Backbone interact. energy: -0.123 local terms energy: -159.429847 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -47.862 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -565.754318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.754318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.925919 (E_RNA) where: Base-Base interactions energy: -418.627 where: short stacking energy: -155.600 Base-Backbone interact. energy: -0.001 local terms energy: -147.297700 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -46.169 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -575.176385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.176385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.516197 (E_RNA) where: Base-Base interactions energy: -421.811 where: short stacking energy: -159.703 Base-Backbone interact. energy: -0.011 local terms energy: -153.694266 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -48.982 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: 8, replica: 8 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -555.099130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.099130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.234067 (E_RNA) where: Base-Base interactions energy: -420.607 where: short stacking energy: -162.175 Base-Backbone interact. energy: -0.008 local terms energy: -134.618679 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -11.296 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -48.431 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: 9, replica: 5 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -554.589349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.589349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.033761 (E_RNA) where: Base-Base interactions energy: -411.315 where: short stacking energy: -158.967 Base-Backbone interact. energy: -0.161 local terms energy: -143.557953 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -48.068 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: 10, replica: 1 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -485.924063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.924063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.731745 (E_RNA) where: Base-Base interactions energy: -367.487 where: short stacking energy: -139.685 Base-Backbone interact. energy: 3.859 local terms energy: -127.104168 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -38.717 Dist. restrs. and SS energy: 4.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -598.917864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.917864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.474289 (E_RNA) where: Base-Base interactions energy: -433.481 where: short stacking energy: -169.711 Base-Backbone interact. energy: -0.001 local terms energy: -165.992293 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -34.568 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -50.400 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: 2, replica: 6 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -599.102870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.102870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.524739 (E_RNA) where: Base-Base interactions energy: -440.603 where: short stacking energy: -171.626 Base-Backbone interact. energy: -0.002 local terms energy: -158.957316 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -51.410 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -603.975496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.975496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.298018 (E_RNA) where: Base-Base interactions energy: -440.123 where: short stacking energy: -170.281 Base-Backbone interact. energy: -0.001 local terms energy: -164.173712 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -36.929 flat angles P-C4'-P energy: -29.353 tors. eta vs tors. theta energy: -51.151 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: 380 Temperature: 1.050000 Total energy: -586.941922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.941922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.218881 (E_RNA) where: Base-Base interactions energy: -428.392 where: short stacking energy: -162.423 Base-Backbone interact. energy: -0.003 local terms energy: -158.824122 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -51.071 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: 5, replica: 7 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -569.864754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.864754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.202706 (E_RNA) where: Base-Base interactions energy: -423.993 where: short stacking energy: -157.833 Base-Backbone interact. energy: -0.245 local terms energy: -145.964996 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -16.222 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -48.155 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: 6, replica: 2 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -574.426211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.426211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.151991 (E_RNA) where: Base-Base interactions energy: -416.067 where: short stacking energy: -164.043 Base-Backbone interact. energy: -0.239 local terms energy: -159.022180 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -46.343 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -564.082083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.082083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.236416 (E_RNA) where: Base-Base interactions energy: -415.702 where: short stacking energy: -158.087 Base-Backbone interact. energy: 0.113 local terms energy: -148.648250 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -49.584 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: 8, replica: 3 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -558.927938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.927938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.189955 (E_RNA) where: Base-Base interactions energy: -419.455 where: short stacking energy: -158.778 Base-Backbone interact. energy: -0.001 local terms energy: -139.733945 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -47.188 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: 5 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -554.507580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.507580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.020641 (E_RNA) where: Base-Base interactions energy: -405.929 where: short stacking energy: -153.198 Base-Backbone interact. energy: -0.156 local terms energy: -148.935296 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -50.321 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: 10, replica: 1 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -480.188702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.188702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.841646 (E_RNA) where: Base-Base interactions energy: -345.975 where: short stacking energy: -126.595 Base-Backbone interact. energy: -1.112 local terms energy: -135.889055 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -35.003 Dist. restrs. and SS energy: 2.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -603.628315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.628315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.775964 (E_RNA) where: Base-Base interactions energy: -439.725 where: short stacking energy: -167.787 Base-Backbone interact. energy: -0.001 local terms energy: -164.050421 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -50.481 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: 2, replica: 4 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -597.014223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.014223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.391062 (E_RNA) where: Base-Base interactions energy: -430.880 where: short stacking energy: -168.742 Base-Backbone interact. energy: -0.011 local terms energy: -166.499309 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -32.467 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -47.329 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: 6 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -602.326019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.326019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.754196 (E_RNA) where: Base-Base interactions energy: -435.600 where: short stacking energy: -169.422 Base-Backbone interact. energy: -0.002 local terms energy: -167.152670 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -27.241 tors. eta vs tors. theta energy: -52.289 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: 4, replica: 7 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -578.058431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.058431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.144208 (E_RNA) where: Base-Base interactions energy: -425.244 where: short stacking energy: -152.577 Base-Backbone interact. energy: -0.578 local terms energy: -152.322448 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -31.885 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -48.202 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: 9 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -578.525960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.525960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.954062 (E_RNA) where: Base-Base interactions energy: -430.353 where: short stacking energy: -162.667 Base-Backbone interact. energy: -0.004 local terms energy: -148.597076 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -50.802 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -564.588989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.588989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.958740 (E_RNA) where: Base-Base interactions energy: -412.209 where: short stacking energy: -154.774 Base-Backbone interact. energy: -0.001 local terms energy: -152.748952 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -51.251 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: 2 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -562.184141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.184141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.333054 (E_RNA) where: Base-Base interactions energy: -421.551 where: short stacking energy: -166.950 Base-Backbone interact. energy: -0.001 local terms energy: -140.781317 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -49.086 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: 8, replica: 5 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -561.080905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.080905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.322917 (E_RNA) where: Base-Base interactions energy: -408.482 where: short stacking energy: -154.828 Base-Backbone interact. energy: -0.001 local terms energy: -152.840191 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -47.129 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -546.285323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.285323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.506478 (E_RNA) where: Base-Base interactions energy: -404.829 where: short stacking energy: -152.302 Base-Backbone interact. energy: -0.023 local terms energy: -141.654365 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -47.279 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: 10, replica: 1 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -481.153586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.153586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.987975 (E_RNA) where: Base-Base interactions energy: -348.033 where: short stacking energy: -127.605 Base-Backbone interact. energy: -0.528 local terms energy: -134.427091 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -38.985 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: 1, replica: 10 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -594.375138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.375138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.442197 (E_RNA) where: Base-Base interactions energy: -430.609 where: short stacking energy: -164.802 Base-Backbone interact. energy: -0.001 local terms energy: -163.926113 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -599.529877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.529877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.749442 (E_RNA) where: Base-Base interactions energy: -428.471 where: short stacking energy: -169.727 Base-Backbone interact. energy: 0.169 local terms energy: -171.447832 where: bonds (distance) C4'-P energy: -31.293 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -35.330 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -51.467 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: 6 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -598.664545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.664545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.869592 (E_RNA) where: Base-Base interactions energy: -430.093 where: short stacking energy: -166.616 Base-Backbone interact. energy: -0.077 local terms energy: -168.699433 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -32.763 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -584.813217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.813217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.672875 (E_RNA) where: Base-Base interactions energy: -432.598 where: short stacking energy: -168.998 Base-Backbone interact. energy: -0.001 local terms energy: -153.073815 where: bonds (distance) C4'-P energy: -31.040 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -580.110437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.110437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.729140 (E_RNA) where: Base-Base interactions energy: -427.674 where: short stacking energy: -164.756 Base-Backbone interact. energy: -0.042 local terms energy: -153.013940 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -575.762685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.762685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.277739 (E_RNA) where: Base-Base interactions energy: -425.299 where: short stacking energy: -165.164 Base-Backbone interact. energy: -0.018 local terms energy: -150.960577 where: bonds (distance) C4'-P energy: -12.833 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -51.206 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: 7, replica: 5 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -564.549066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.549066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.971803 (E_RNA) where: Base-Base interactions energy: -411.514 where: short stacking energy: -156.244 Base-Backbone interact. energy: -0.041 local terms energy: -153.416492 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -47.100 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: 8, replica: 2 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -563.144275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.144275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.104957 (E_RNA) where: Base-Base interactions energy: -414.739 where: short stacking energy: -155.454 Base-Backbone interact. energy: -0.001 local terms energy: -149.365453 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -49.070 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: 382 Temperature: 1.300000 Total energy: -566.046122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.046122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.523770 (E_RNA) where: Base-Base interactions energy: -416.898 where: short stacking energy: -159.144 Base-Backbone interact. energy: -0.164 local terms energy: -149.461259 where: bonds (distance) C4'-P energy: -31.115 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -48.145 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: 10, replica: 1 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -504.224353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.224353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.730970 (E_RNA) where: Base-Base interactions energy: -368.231 where: short stacking energy: -122.634 Base-Backbone interact. energy: 1.832 local terms energy: -138.483990 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -40.086 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -601.136106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.136106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.513606 (E_RNA) where: Base-Base interactions energy: -436.069 where: short stacking energy: -174.951 Base-Backbone interact. energy: -0.010 local terms energy: -165.433798 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -49.956 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: 2, replica: 6 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -599.313473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.313473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.904015 (E_RNA) where: Base-Base interactions energy: -439.860 where: short stacking energy: -170.799 Base-Backbone interact. energy: -0.002 local terms energy: -160.042009 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -48.953 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -596.892276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.892276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.113780 (E_RNA) where: Base-Base interactions energy: -429.627 where: short stacking energy: -168.041 Base-Backbone interact. energy: -0.042 local terms energy: -167.445592 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -33.506 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -28.391 tors. eta vs tors. theta energy: -48.809 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: 8 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -573.327347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.327347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.426422 (E_RNA) where: Base-Base interactions energy: -428.624 where: short stacking energy: -163.725 Base-Backbone interact. energy: -0.001 local terms energy: -144.801068 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -45.648 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: 5, replica: 7 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -589.385035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.385035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.732544 (E_RNA) where: Base-Base interactions energy: -429.988 where: short stacking energy: -159.983 Base-Backbone interact. energy: -0.280 local terms energy: -159.463997 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -50.852 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -581.421132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.421132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.956022 (E_RNA) where: Base-Base interactions energy: -430.890 where: short stacking energy: -165.550 Base-Backbone interact. energy: -0.000 local terms energy: -151.065632 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -49.095 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: 7, replica: 9 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -566.708712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.708712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.857694 (E_RNA) where: Base-Base interactions energy: -423.547 where: short stacking energy: -161.315 Base-Backbone interact. energy: 0.803 local terms energy: -144.114059 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -23.040 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -50.566 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: 8, replica: 2 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -567.237206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.237206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.843230 (E_RNA) where: Base-Base interactions energy: -418.600 where: short stacking energy: -164.490 Base-Backbone interact. energy: -0.579 local terms energy: -148.663860 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -49.238 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: 9, replica: 3 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -555.129382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.129382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.091680 (E_RNA) where: Base-Base interactions energy: -410.839 where: short stacking energy: -158.169 Base-Backbone interact. energy: -0.005 local terms energy: -146.342989 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -48.374 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.096 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -521.275607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.275607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.002390 (E_RNA) where: Base-Base interactions energy: -387.835 where: short stacking energy: -139.358 Base-Backbone interact. energy: 1.186 local terms energy: -135.581578 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -39.629 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -605.943338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.943338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.008907 (E_RNA) where: Base-Base interactions energy: -436.547 where: short stacking energy: -168.806 Base-Backbone interact. energy: -0.002 local terms energy: -169.808371 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -51.952 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -594.049514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.049514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.227309 (E_RNA) where: Base-Base interactions energy: -432.244 where: short stacking energy: -162.817 Base-Backbone interact. energy: -0.164 local terms energy: -161.819214 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -50.571 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: 8 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -597.693610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.693610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.978683 (E_RNA) where: Base-Base interactions energy: -434.506 where: short stacking energy: -171.013 Base-Backbone interact. energy: -0.001 local terms energy: -163.472389 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -52.110 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: 384 Temperature: 1.050000 Total energy: -582.671303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.671303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.855181 (E_RNA) where: Base-Base interactions energy: -423.353 where: short stacking energy: -162.524 Base-Backbone interact. energy: -0.156 local terms energy: -159.345304 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -49.647 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: 7 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -580.540315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.540315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.766998 (E_RNA) where: Base-Base interactions energy: -434.899 where: short stacking energy: -166.409 Base-Backbone interact. energy: -0.335 local terms energy: -145.532964 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -569.829688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.829688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.048421 (E_RNA) where: Base-Base interactions energy: -429.518 where: short stacking energy: -160.302 Base-Backbone interact. energy: -0.001 local terms energy: -140.529004 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -22.278 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -48.930 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: 7, replica: 2 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -570.221444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.221444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.672203 (E_RNA) where: Base-Base interactions energy: -423.383 where: short stacking energy: -159.922 Base-Backbone interact. energy: -0.002 local terms energy: -147.286854 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -556.323513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.323513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.646025 (E_RNA) where: Base-Base interactions energy: -409.977 where: short stacking energy: -153.341 Base-Backbone interact. energy: -0.008 local terms energy: -146.661058 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -48.730 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: 9, replica: 3 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -550.135884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.135884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.297143 (E_RNA) where: Base-Base interactions energy: -404.417 where: short stacking energy: -152.918 Base-Backbone interact. energy: -0.280 local terms energy: -145.600895 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -48.320 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: 10, replica: 1 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -508.446472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.446472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.621232 (E_RNA) where: Base-Base interactions energy: -380.639 where: short stacking energy: -143.623 Base-Backbone interact. energy: 2.911 local terms energy: -131.914181 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -39.685 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -600.862357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.862357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.002943 (E_RNA) where: Base-Base interactions energy: -437.589 where: short stacking energy: -171.798 Base-Backbone interact. energy: -0.003 local terms energy: -163.410434 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -30.425 tors. eta vs tors. theta energy: -51.229 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: 8 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -600.518315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.518315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.809693 (E_RNA) where: Base-Base interactions energy: -439.153 where: short stacking energy: -170.466 Base-Backbone interact. energy: -0.082 local terms energy: -161.574611 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -50.806 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -602.769845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.769845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.095093 (E_RNA) where: Base-Base interactions energy: -439.785 where: short stacking energy: -174.094 Base-Backbone interact. energy: -0.000 local terms energy: -163.309417 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -35.221 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -50.000 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: 7 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -578.077192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.077192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.258798 (E_RNA) where: Base-Base interactions energy: -422.981 where: short stacking energy: -164.520 Base-Backbone interact. energy: -0.292 local terms energy: -154.985555 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -49.701 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: 4 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -574.779747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.779747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.140746 (E_RNA) where: Base-Base interactions energy: -424.379 where: short stacking energy: -161.289 Base-Backbone interact. energy: -0.005 local terms energy: -150.756702 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -48.880 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: 385 Temperature: 1.150000 Total energy: -566.877019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.877019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.320690 (E_RNA) where: Base-Base interactions energy: -420.123 where: short stacking energy: -159.791 Base-Backbone interact. energy: -0.405 local terms energy: -146.792571 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -48.792 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: 2 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -570.771381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.771381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.107866 (E_RNA) where: Base-Base interactions energy: -420.064 where: short stacking energy: -159.955 Base-Backbone interact. energy: -0.001 local terms energy: -151.042987 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: -46.994 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: 8, replica: 3 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -553.516300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.516300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.301272 (E_RNA) where: Base-Base interactions energy: -412.057 where: short stacking energy: -159.182 Base-Backbone interact. energy: -0.123 local terms energy: -142.577108 where: bonds (distance) C4'-P energy: -15.818 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -544.941407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.941407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.299584 (E_RNA) where: Base-Base interactions energy: -400.670 where: short stacking energy: -153.722 Base-Backbone interact. energy: -0.011 local terms energy: -144.618916 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -31.624 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -45.113 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -498.065934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.065934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.174782 (E_RNA) where: Base-Base interactions energy: -381.509 where: short stacking energy: -140.351 Base-Backbone interact. energy: -1.239 local terms energy: -117.103423 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -13.616 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -39.068 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -602.601830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.601830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.907044 (E_RNA) where: Base-Base interactions energy: -444.280 where: short stacking energy: -172.027 Base-Backbone interact. energy: -0.005 local terms energy: -158.622083 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -50.980 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: 2, replica: 10 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -604.004490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.004490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.153688 (E_RNA) where: Base-Base interactions energy: -434.718 where: short stacking energy: -165.221 Base-Backbone interact. energy: -0.000 local terms energy: -169.435145 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -37.008 flat angles P-C4'-P energy: -29.856 tors. eta vs tors. theta energy: -48.026 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: 3, replica: 7 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -585.395235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.395235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.650531 (E_RNA) where: Base-Base interactions energy: -426.409 where: short stacking energy: -162.449 Base-Backbone interact. energy: -0.000 local terms energy: -159.241569 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -35.842 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -45.513 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -585.026310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.026310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.133593 (E_RNA) where: Base-Base interactions energy: -429.972 where: short stacking energy: -167.219 Base-Backbone interact. energy: -0.157 local terms energy: -155.004282 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -580.850664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.850664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.233049 (E_RNA) where: Base-Base interactions energy: -426.584 where: short stacking energy: -164.170 Base-Backbone interact. energy: -0.002 local terms energy: -155.504333 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.382 (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: 5 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -575.400591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.400591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.709336 (E_RNA) where: Base-Base interactions energy: -421.289 where: short stacking energy: -166.751 Base-Backbone interact. energy: -0.042 local terms energy: -154.378047 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -47.581 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: 7, replica: 2 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -568.465394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.465394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.912634 (E_RNA) where: Base-Base interactions energy: -418.403 where: short stacking energy: -164.006 Base-Backbone interact. energy: -0.001 local terms energy: -150.507906 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -47.769 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: 8, replica: 3 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -553.775393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.775393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.355062 (E_RNA) where: Base-Base interactions energy: -413.178 where: short stacking energy: -160.457 Base-Backbone interact. energy: -0.038 local terms energy: -143.557360 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -45.044 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.418 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -501.671518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.671518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.664277 (E_RNA) where: Base-Base interactions energy: -377.804 where: short stacking energy: -141.437 Base-Backbone interact. energy: 2.150 local terms energy: -127.010963 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -35.553 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: 10, replica: 9 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -545.811922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.811922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.504387 (E_RNA) where: Base-Base interactions energy: -399.156 where: short stacking energy: -154.227 Base-Backbone interact. energy: -0.038 local terms energy: -147.311019 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -46.645 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: 1, replica: 8 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -599.955338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.955338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.436853 (E_RNA) where: Base-Base interactions energy: -434.590 where: short stacking energy: -168.297 Base-Backbone interact. energy: -0.283 local terms energy: -165.564204 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -32.118 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -605.756701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.756701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.988021 (E_RNA) where: Base-Base interactions energy: -443.320 where: short stacking energy: -170.834 Base-Backbone interact. energy: -0.122 local terms energy: -162.545812 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -49.643 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: 10 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -595.593993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.593993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.304108 (E_RNA) where: Base-Base interactions energy: -432.139 where: short stacking energy: -172.828 Base-Backbone interact. energy: -0.123 local terms energy: -164.041657 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -598.364933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.364933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.855260 (E_RNA) where: Base-Base interactions energy: -429.593 where: short stacking energy: -165.429 Base-Backbone interact. energy: -0.000 local terms energy: -169.377675 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -36.311 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -580.776632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.776632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.143847 (E_RNA) where: Base-Base interactions energy: -434.922 where: short stacking energy: -166.596 Base-Backbone interact. energy: -0.001 local terms energy: -150.750376 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.530 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -568.266905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.266905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.769479 (E_RNA) where: Base-Base interactions energy: -424.033 where: short stacking energy: -161.274 Base-Backbone interact. energy: -0.575 local terms energy: -144.161437 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -46.590 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: 7, replica: 5 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -567.389732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.389732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.822546 (E_RNA) where: Base-Base interactions energy: -415.159 where: short stacking energy: -157.110 Base-Backbone interact. energy: -0.005 local terms energy: -152.657875 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -516.412061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.412061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.916315 (E_RNA) where: Base-Base interactions energy: -383.007 where: short stacking energy: -145.445 Base-Backbone interact. energy: -0.815 local terms energy: -133.401738 where: bonds (distance) C4'-P energy: -30.303 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -34.401 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -548.126454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.126454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.356882 (E_RNA) where: Base-Base interactions energy: -402.056 where: short stacking energy: -157.432 Base-Backbone interact. energy: -0.125 local terms energy: -146.944599 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -542.458825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.458825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.353257 (E_RNA) where: Base-Base interactions energy: -402.947 where: short stacking energy: -153.781 Base-Backbone interact. energy: -0.593 local terms energy: -139.813827 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -45.624 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: 1, replica: 8 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -603.349853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.349853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.463311 (E_RNA) where: Base-Base interactions energy: -436.686 where: short stacking energy: -167.654 Base-Backbone interact. energy: -0.001 local terms energy: -166.776178 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -34.080 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -50.882 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -594.927306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.927306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.198124 (E_RNA) where: Base-Base interactions energy: -431.583 where: short stacking energy: -169.061 Base-Backbone interact. energy: -0.042 local terms energy: -163.573425 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -596.996779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.996779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.522696 (E_RNA) where: Base-Base interactions energy: -424.522 where: short stacking energy: -166.946 Base-Backbone interact. energy: -0.632 local terms energy: -172.368364 where: bonds (distance) C4'-P energy: -31.524 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -51.523 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -587.554665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.554665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.929227 (E_RNA) where: Base-Base interactions energy: -437.284 where: short stacking energy: -166.716 Base-Backbone interact. energy: -0.003 local terms energy: -151.933804 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.292 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -569.525330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.525330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.762396 (E_RNA) where: Base-Base interactions energy: -425.655 where: short stacking energy: -163.899 Base-Backbone interact. energy: -0.002 local terms energy: -144.105734 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -48.344 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: 6, replica: 4 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -574.164513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.164513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.426092 (E_RNA) where: Base-Base interactions energy: -425.039 where: short stacking energy: -162.601 Base-Backbone interact. energy: -0.046 local terms energy: -149.531324 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -513.270321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.270321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.898100 (E_RNA) where: Base-Base interactions energy: -378.602 where: short stacking energy: -133.042 Base-Backbone interact. energy: 0.236 local terms energy: -135.532198 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -38.653 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: 8, replica: 5 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -560.765825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.765825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.319519 (E_RNA) where: Base-Base interactions energy: -408.585 where: short stacking energy: -149.206 Base-Backbone interact. energy: -0.252 local terms energy: -152.482707 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -47.230 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: 9, replica: 9 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -550.237300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.237300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.802289 (E_RNA) where: Base-Base interactions energy: -399.619 where: short stacking energy: -152.420 Base-Backbone interact. energy: -0.016 local terms energy: -151.167002 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -544.460224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.460224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.851072 (E_RNA) where: Base-Base interactions energy: -414.309 where: short stacking energy: -163.914 Base-Backbone interact. energy: -0.005 local terms energy: -131.718451 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -6.701 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -47.866 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.182 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -602.251655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.251655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.601433 (E_RNA) where: Base-Base interactions energy: -440.384 where: short stacking energy: -169.359 Base-Backbone interact. energy: -0.238 local terms energy: -161.979588 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -50.810 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -600.495224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.495224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.712040 (E_RNA) where: Base-Base interactions energy: -429.972 where: short stacking energy: -166.271 Base-Backbone interact. energy: -0.002 local terms energy: -170.737492 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -27.872 tors. eta vs tors. theta energy: -50.350 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: 7 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -585.430335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.430335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.924295 (E_RNA) where: Base-Base interactions energy: -435.113 where: short stacking energy: -168.507 Base-Backbone interact. energy: -0.004 local terms energy: -150.807055 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -47.465 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -586.105577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.105577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.315451 (E_RNA) where: Base-Base interactions energy: -430.515 where: short stacking energy: -170.500 Base-Backbone interact. energy: 1.006 local terms energy: -157.228371 where: bonds (distance) C4'-P energy: -31.257 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -565.255626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.255626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.509055 (E_RNA) where: Base-Base interactions energy: -417.336 where: short stacking energy: -160.293 Base-Backbone interact. energy: -0.486 local terms energy: -147.687104 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -43.723 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: 6, replica: 4 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -562.725662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.725662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.958541 (E_RNA) where: Base-Base interactions energy: -416.042 where: short stacking energy: -162.124 Base-Backbone interact. energy: -0.032 local terms energy: -146.885328 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -49.272 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: 1 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -533.005674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.005674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.819300 (E_RNA) where: Base-Base interactions energy: -396.728 where: short stacking energy: -145.136 Base-Backbone interact. energy: 1.329 local terms energy: -138.420069 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -40.604 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: 8, replica: 9 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -554.480723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.480723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.817420 (E_RNA) where: Base-Base interactions energy: -415.702 where: short stacking energy: -153.884 Base-Backbone interact. energy: -0.003 local terms energy: -139.112211 where: bonds (distance) C4'-P energy: -18.233 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -47.372 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: 9, replica: 5 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -547.315247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.315247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.712455 (E_RNA) where: Base-Base interactions energy: -404.842 where: short stacking energy: -154.001 Base-Backbone interact. energy: -0.361 local terms energy: -142.509240 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -47.711 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: 389 Temperature: 1.350000 Total energy: -553.270163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.270163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.113687 (E_RNA) where: Base-Base interactions energy: -408.257 where: short stacking energy: -160.828 Base-Backbone interact. energy: -0.010 local terms energy: -145.846512 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -49.990 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: 10 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -608.562683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.562683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.627687 (E_RNA) where: Base-Base interactions energy: -439.738 where: short stacking energy: -170.118 Base-Backbone interact. energy: -0.002 local terms energy: -169.307188 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -50.924 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -601.193677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.193677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.393174 (E_RNA) where: Base-Base interactions energy: -432.808 where: short stacking energy: -170.044 Base-Backbone interact. energy: -0.001 local terms energy: -168.584025 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -35.883 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -50.230 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: 7 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -588.691900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.691900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.793829 (E_RNA) where: Base-Base interactions energy: -430.936 where: short stacking energy: -165.654 Base-Backbone interact. energy: -0.002 local terms energy: -157.865810 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: 0.102 (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: 6 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -575.519462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.519462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.812453 (E_RNA) where: Base-Base interactions energy: -421.696 where: short stacking energy: -162.987 Base-Backbone interact. energy: -0.003 local terms energy: -156.132170 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.018 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -583.547291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.547291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.780322 (E_RNA) where: Base-Base interactions energy: -427.689 where: short stacking energy: -166.820 Base-Backbone interact. energy: -0.013 local terms energy: -156.078155 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -50.091 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: 2 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -556.624832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.624832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.105748 (E_RNA) where: Base-Base interactions energy: -416.482 where: short stacking energy: -160.304 Base-Backbone interact. energy: -0.000 local terms energy: -140.623114 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -45.466 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: 7, replica: 9 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -571.135223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.135223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.823363 (E_RNA) where: Base-Base interactions energy: -422.143 where: short stacking energy: -164.178 Base-Backbone interact. energy: -0.045 local terms energy: -149.636059 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -50.861 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: 1 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -519.909794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.909794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.234226 (E_RNA) where: Base-Base interactions energy: -392.586 where: short stacking energy: -143.010 Base-Backbone interact. energy: -2.376 local terms energy: -125.272281 where: bonds (distance) C4'-P energy: -17.990 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -21.843 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -35.638 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: 9, replica: 3 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -557.734254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.734254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.857930 (E_RNA) where: Base-Base interactions energy: -429.158 where: short stacking energy: -160.124 Base-Backbone interact. energy: -0.001 local terms energy: -128.699419 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -17.127 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -47.064 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: 10, replica: 5 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -541.891589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.891589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.182282 (E_RNA) where: Base-Base interactions energy: -400.729 where: short stacking energy: -152.178 Base-Backbone interact. energy: -0.003 local terms energy: -141.449998 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -47.527 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: 1, replica: 10 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -606.229252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.229252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.302261 (E_RNA) where: Base-Base interactions energy: -442.304 where: short stacking energy: -174.749 Base-Backbone interact. energy: -0.001 local terms energy: -164.645728 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -35.682 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -52.556 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -603.281819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.281819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.607070 (E_RNA) where: Base-Base interactions energy: -444.671 where: short stacking energy: -167.647 Base-Backbone interact. energy: -0.001 local terms energy: -158.935668 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -51.266 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -588.066363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.066363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.253177 (E_RNA) where: Base-Base interactions energy: -427.964 where: short stacking energy: -160.391 Base-Backbone interact. energy: -0.002 local terms energy: -160.287380 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -48.673 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: 6 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -583.590821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.590821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.370330 (E_RNA) where: Base-Base interactions energy: -431.407 where: short stacking energy: -167.661 Base-Backbone interact. energy: -0.001 local terms energy: -154.362038 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -17.239 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.400 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -574.600868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.600868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.706889 (E_RNA) where: Base-Base interactions energy: -429.268 where: short stacking energy: -161.837 Base-Backbone interact. energy: -0.007 local terms energy: -145.432624 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -50.153 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: 6, replica: 2 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -574.469453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.469453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.767164 (E_RNA) where: Base-Base interactions energy: -429.825 where: short stacking energy: -162.355 Base-Backbone interact. energy: -0.077 local terms energy: -144.864664 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -566.694070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.694070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.227462 (E_RNA) where: Base-Base interactions energy: -419.586 where: short stacking energy: -161.681 Base-Backbone interact. energy: -0.128 local terms energy: -147.513122 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -46.874 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: 8, replica: 3 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -556.003276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.003276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.596370 (E_RNA) where: Base-Base interactions energy: -402.979 where: short stacking energy: -157.344 Base-Backbone interact. energy: -0.004 local terms energy: -154.097423 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -30.768 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -511.184007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.184007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.819047 (E_RNA) where: Base-Base interactions energy: -387.308 where: short stacking energy: -140.859 Base-Backbone interact. energy: -1.089 local terms energy: -124.442259 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -37.628 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.021 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -548.198416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.198416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.586777 (E_RNA) where: Base-Base interactions energy: -416.730 where: short stacking energy: -156.062 Base-Backbone interact. energy: -0.003 local terms energy: -131.853383 where: bonds (distance) C4'-P energy: -15.719 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -48.072 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: 1, replica: 8 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -609.493099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.493099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.789054 (E_RNA) where: Base-Base interactions energy: -449.410 where: short stacking energy: -176.167 Base-Backbone interact. energy: -0.002 local terms energy: -160.377776 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -52.983 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: 2, replica: 10 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -598.224583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.224583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.488102 (E_RNA) where: Base-Base interactions energy: -436.890 where: short stacking energy: -165.773 Base-Backbone interact. energy: -0.294 local terms energy: -161.303789 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -35.105 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -51.598 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -591.308243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.308243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.448549 (E_RNA) where: Base-Base interactions energy: -435.387 where: short stacking energy: -168.462 Base-Backbone interact. energy: -0.002 local terms energy: -156.058918 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -50.585 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: 6 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -595.592431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.592431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.809970 (E_RNA) where: Base-Base interactions energy: -436.678 where: short stacking energy: -167.593 Base-Backbone interact. energy: -0.024 local terms energy: -159.173063 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -49.270 Dist. restrs. and SS energy: 0.218 (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: 2 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -597.396434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.396434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.645879 (E_RNA) where: Base-Base interactions energy: -437.894 where: short stacking energy: -170.190 Base-Backbone interact. energy: -0.004 local terms energy: -159.748688 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -50.436 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -562.554267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.554267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.657090 (E_RNA) where: Base-Base interactions energy: -419.289 where: short stacking energy: -155.940 Base-Backbone interact. energy: -0.001 local terms energy: -143.366940 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -18.384 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -52.030 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: 7, replica: 3 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -560.456950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.456950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.739401 (E_RNA) where: Base-Base interactions energy: -410.938 where: short stacking energy: -159.144 Base-Backbone interact. energy: -0.001 local terms energy: -150.119598 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -558.947714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.947714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.783648 (E_RNA) where: Base-Base interactions energy: -414.616 where: short stacking energy: -158.163 Base-Backbone interact. energy: -0.001 local terms energy: -145.166977 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -48.877 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -554.714720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.714720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.094454 (E_RNA) where: Base-Base interactions energy: -418.989 where: short stacking energy: -163.603 Base-Backbone interact. energy: -0.001 local terms energy: -136.104823 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -18.224 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -48.737 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: 10, replica: 1 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -505.070417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.070417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.854641 (E_RNA) where: Base-Base interactions energy: -380.889 where: short stacking energy: -143.997 Base-Backbone interact. energy: -1.558 local terms energy: -125.407468 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -37.640 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: 8 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -606.567282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.567282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.756901 (E_RNA) where: Base-Base interactions energy: -437.365 where: short stacking energy: -168.954 Base-Backbone interact. energy: -0.003 local terms energy: -169.389248 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -32.690 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -51.333 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: 7 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -601.559314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.559314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.764238 (E_RNA) where: Base-Base interactions energy: -440.027 where: short stacking energy: -167.831 Base-Backbone interact. energy: -0.007 local terms energy: -162.291754 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -52.044 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -592.864012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.864012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.993846 (E_RNA) where: Base-Base interactions energy: -428.631 where: short stacking energy: -169.755 Base-Backbone interact. energy: -0.000 local terms energy: -164.362336 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -52.001 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -580.748940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.748940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.020736 (E_RNA) where: Base-Base interactions energy: -435.696 where: short stacking energy: -164.965 Base-Backbone interact. energy: -0.001 local terms energy: -145.576198 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -47.351 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -566.226012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.226012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.461671 (E_RNA) where: Base-Base interactions energy: -422.333 where: short stacking energy: -160.328 Base-Backbone interact. energy: -0.003 local terms energy: -146.527090 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -45.113 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.401 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -578.655433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.655433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.940514 (E_RNA) where: Base-Base interactions energy: -421.819 where: short stacking energy: -168.010 Base-Backbone interact. energy: -0.005 local terms energy: -157.249515 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -51.820 Dist. restrs. and SS energy: 0.285 (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: 4 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -566.159978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.159978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.407890 (E_RNA) where: Base-Base interactions energy: -424.095 where: short stacking energy: -162.904 Base-Backbone interact. energy: -0.001 local terms energy: -142.399263 where: bonds (distance) C4'-P energy: -14.401 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -46.901 Dist. restrs. and SS energy: 0.248 (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: 5 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -571.168123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.168123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.698220 (E_RNA) where: Base-Base interactions energy: -419.579 where: short stacking energy: -160.080 Base-Backbone interact. energy: -0.004 local terms energy: -152.115762 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -49.501 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: 9, replica: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -533.897539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.897539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.288704 (E_RNA) where: Base-Base interactions energy: -395.215 where: short stacking energy: -144.145 Base-Backbone interact. energy: -0.089 local terms energy: -138.984695 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -31.991 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -47.370 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: 10, replica: 1 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -482.815281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.815281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.375496 (E_RNA) where: Base-Base interactions energy: -355.575 where: short stacking energy: -134.557 Base-Backbone interact. energy: 0.965 local terms energy: -132.577681 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -40.430 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.812 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -605.209394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.209394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.425770 (E_RNA) where: Base-Base interactions energy: -438.122 where: short stacking energy: -174.401 Base-Backbone interact. energy: -0.002 local terms energy: -167.301611 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -32.827 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -51.771 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: 7 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -584.772034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.772034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.964590 (E_RNA) where: Base-Base interactions energy: -426.494 where: short stacking energy: -159.182 Base-Backbone interact. energy: -0.006 local terms energy: -160.647685 where: bonds (distance) C4'-P energy: -32.242 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.183 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -604.155785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.155785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.394868 (E_RNA) where: Base-Base interactions energy: -434.460 where: short stacking energy: -167.569 Base-Backbone interact. energy: -0.000 local terms energy: -169.934171 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -32.679 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -27.758 tors. eta vs tors. theta energy: -49.443 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: 2 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -582.135901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.135901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.344878 (E_RNA) where: Base-Base interactions energy: -423.294 where: short stacking energy: -160.505 Base-Backbone interact. energy: -0.001 local terms energy: -159.188516 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -579.093697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.093697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.694644 (E_RNA) where: Base-Base interactions energy: -423.486 where: short stacking energy: -165.135 Base-Backbone interact. energy: -0.002 local terms energy: -156.285459 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -571.015220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.015220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.317601 (E_RNA) where: Base-Base interactions energy: -429.172 where: short stacking energy: -166.997 Base-Backbone interact. energy: -0.062 local terms energy: -142.421381 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -46.813 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -573.401780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.401780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.519552 (E_RNA) where: Base-Base interactions energy: -433.397 where: short stacking energy: -161.156 Base-Backbone interact. energy: -0.001 local terms energy: -140.121947 where: bonds (distance) C4'-P energy: -14.986 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -570.990425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.990425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.269145 (E_RNA) where: Base-Base interactions energy: -425.273 where: short stacking energy: -169.119 Base-Backbone interact. energy: -0.005 local terms energy: -145.990660 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -47.445 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: 9, replica: 1 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -500.058424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.058424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.661600 (E_RNA) where: Base-Base interactions energy: -364.145 where: short stacking energy: -135.197 Base-Backbone interact. energy: -0.948 local terms energy: -139.718309 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -38.648 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.149 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -529.327994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.327994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.633650 (E_RNA) where: Base-Base interactions energy: -408.229 where: short stacking energy: -154.457 Base-Backbone interact. energy: -0.161 local terms energy: -121.243852 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -19.222 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -45.495 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: 1, replica: 8 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -604.630632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.630632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.885891 (E_RNA) where: Base-Base interactions energy: -439.272 where: short stacking energy: -170.845 Base-Backbone interact. energy: -0.001 local terms energy: -165.613203 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -35.967 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -52.642 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: 2, replica: 10 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -598.060970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.060970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.422761 (E_RNA) where: Base-Base interactions energy: -437.273 where: short stacking energy: -169.324 Base-Backbone interact. energy: -0.001 local terms energy: -161.148361 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -48.256 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: 7 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -580.547290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.547290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.649107 (E_RNA) where: Base-Base interactions energy: -429.110 where: short stacking energy: -161.816 Base-Backbone interact. energy: -0.012 local terms energy: -153.428489 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.902 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -587.603984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.603984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.374167 (E_RNA) where: Base-Base interactions energy: -429.607 where: short stacking energy: -158.899 Base-Backbone interact. energy: -0.123 local terms energy: -158.644117 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -49.622 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: 2 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -586.344749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.344749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.649381 (E_RNA) where: Base-Base interactions energy: -423.893 where: short stacking energy: -165.022 Base-Backbone interact. energy: -0.001 local terms energy: -162.755556 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -49.827 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: 6, replica: 5 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -566.060472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.060472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.331391 (E_RNA) where: Base-Base interactions energy: -423.302 where: short stacking energy: -160.150 Base-Backbone interact. energy: -0.002 local terms energy: -143.958706 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -46.270 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -562.788784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.788784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.125354 (E_RNA) where: Base-Base interactions energy: -419.252 where: short stacking energy: -165.904 Base-Backbone interact. energy: -0.005 local terms energy: -143.868059 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -48.750 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: 8, replica: 4 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -562.989390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.989390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.658947 (E_RNA) where: Base-Base interactions energy: -419.793 where: short stacking energy: -160.872 Base-Backbone interact. energy: -0.001 local terms energy: -144.519299 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -515.449735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.449735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.783387 (E_RNA) where: Base-Base interactions energy: -381.273 where: short stacking energy: -140.741 Base-Backbone interact. energy: -0.436 local terms energy: -134.129064 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -35.410 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -537.072458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.072458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.437982 (E_RNA) where: Base-Base interactions energy: -398.394 where: short stacking energy: -149.036 Base-Backbone interact. energy: -0.046 local terms energy: -138.997845 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -19.273 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -48.619 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: 1, replica: 10 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -602.272508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.272508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.706007 (E_RNA) where: Base-Base interactions energy: -444.885 where: short stacking energy: -168.645 Base-Backbone interact. energy: -0.001 local terms energy: -157.820147 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -51.608 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: 2, replica: 8 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -604.296741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.296741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.791992 (E_RNA) where: Base-Base interactions energy: -434.926 where: short stacking energy: -169.495 Base-Backbone interact. energy: -0.000 local terms energy: -169.865274 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -50.347 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: 6 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -591.611070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.611070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.307935 (E_RNA) where: Base-Base interactions energy: -429.774 where: short stacking energy: -170.260 Base-Backbone interact. energy: -0.168 local terms energy: -162.366521 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -50.906 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: 4, replica: 7 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -578.546178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.546178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.866334 (E_RNA) where: Base-Base interactions energy: -422.849 where: short stacking energy: -160.791 Base-Backbone interact. energy: -0.134 local terms energy: -155.883235 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -47.988 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: 5, replica: 5 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -578.506721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.506721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.901076 (E_RNA) where: Base-Base interactions energy: -423.180 where: short stacking energy: -166.115 Base-Backbone interact. energy: -0.526 local terms energy: -155.194169 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -571.175923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.175923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.787627 (E_RNA) where: Base-Base interactions energy: -418.332 where: short stacking energy: -164.095 Base-Backbone interact. energy: -0.004 local terms energy: -153.451678 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -48.320 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: 7, replica: 4 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -567.565478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.565478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.954810 (E_RNA) where: Base-Base interactions energy: -410.941 where: short stacking energy: -159.688 Base-Backbone interact. energy: -0.003 local terms energy: -157.010753 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -49.055 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: 8, replica: 3 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -562.888082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.888082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.464901 (E_RNA) where: Base-Base interactions energy: -411.049 where: short stacking energy: -159.250 Base-Backbone interact. energy: -0.002 local terms energy: -152.413903 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -47.390 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: 9, replica: 9 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -549.486855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.486855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.393751 (E_RNA) where: Base-Base interactions energy: -402.955 where: short stacking energy: -156.396 Base-Backbone interact. energy: -0.020 local terms energy: -147.419369 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -475.194610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.194610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.592759 (E_RNA) where: Base-Base interactions energy: -368.309 where: short stacking energy: -132.647 Base-Backbone interact. energy: 0.227 local terms energy: -111.504838 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -15.567 flat angles C4'-P-C4' energy: -20.259 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -35.930 Dist. restrs. and SS energy: 3.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -608.308718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.308718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.541394 (E_RNA) where: Base-Base interactions energy: -448.672 where: short stacking energy: -176.124 Base-Backbone interact. energy: -0.588 local terms energy: -159.282108 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -49.871 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: 2, replica: 6 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -589.996846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.996846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.315650 (E_RNA) where: Base-Base interactions energy: -421.770 where: short stacking energy: -167.238 Base-Backbone interact. energy: -0.126 local terms energy: -168.419244 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -49.448 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -593.232576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.232576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.603419 (E_RNA) where: Base-Base interactions energy: -436.967 where: short stacking energy: -169.731 Base-Backbone interact. energy: -0.000 local terms energy: -156.635755 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -48.583 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -578.199955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.199955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.438358 (E_RNA) where: Base-Base interactions energy: -416.763 where: short stacking energy: -164.285 Base-Backbone interact. energy: -0.581 local terms energy: -162.094880 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -50.320 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: 5, replica: 5 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -579.318516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.318516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.017532 (E_RNA) where: Base-Base interactions energy: -421.056 where: short stacking energy: -165.277 Base-Backbone interact. energy: -0.165 local terms energy: -160.164481 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -50.934 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.368 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -576.269146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.269146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.599754 (E_RNA) where: Base-Base interactions energy: -428.871 where: short stacking energy: -161.834 Base-Backbone interact. energy: -0.294 local terms energy: -147.435220 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -48.180 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: 7, replica: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -570.263187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.263187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.496469 (E_RNA) where: Base-Base interactions energy: -415.190 where: short stacking energy: -156.153 Base-Backbone interact. energy: -0.003 local terms energy: -155.303681 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -32.419 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -48.245 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: 8, replica: 3 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -565.716141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.716141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.054361 (E_RNA) where: Base-Base interactions energy: -410.459 where: short stacking energy: -163.460 Base-Backbone interact. energy: -0.403 local terms energy: -155.354421 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -551.453355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.453355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.791277 (E_RNA) where: Base-Base interactions energy: -411.698 where: short stacking energy: -161.097 Base-Backbone interact. energy: -0.198 local terms energy: -139.894353 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -47.558 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: 10, replica: 1 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -498.345024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.345024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.045993 (E_RNA) where: Base-Base interactions energy: -379.755 where: short stacking energy: -139.272 Base-Backbone interact. energy: 6.801 local terms energy: -128.386699 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -23.087 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -41.181 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.296 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -604.866347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.866347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.040960 (E_RNA) where: Base-Base interactions energy: -438.721 where: short stacking energy: -170.095 Base-Backbone interact. energy: -0.002 local terms energy: -166.318555 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -32.428 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -595.544989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.544989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.202584 (E_RNA) where: Base-Base interactions energy: -430.913 where: short stacking energy: -168.640 Base-Backbone interact. energy: -0.057 local terms energy: -165.232467 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -51.468 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: 3, replica: 7 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -577.581143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.581143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.710414 (E_RNA) where: Base-Base interactions energy: -430.724 where: short stacking energy: -159.409 Base-Backbone interact. energy: 1.518 local terms energy: -148.504336 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -48.467 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: 8 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -581.664549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.664549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.111374 (E_RNA) where: Base-Base interactions energy: -425.012 where: short stacking energy: -165.501 Base-Backbone interact. energy: -0.021 local terms energy: -157.078206 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -50.170 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: 4 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -587.759227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.759227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.916905 (E_RNA) where: Base-Base interactions energy: -435.478 where: short stacking energy: -166.042 Base-Backbone interact. energy: -0.006 local terms energy: -152.433285 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -34.713 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -48.663 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: 5 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -579.919670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.919670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.185236 (E_RNA) where: Base-Base interactions energy: -423.993 where: short stacking energy: -157.186 Base-Backbone interact. energy: -0.042 local terms energy: -156.150284 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -48.624 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: 398 Temperature: 1.200000 Total energy: -572.850704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.850704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.276086 (E_RNA) where: Base-Base interactions energy: -415.563 where: short stacking energy: -161.621 Base-Backbone interact. energy: -0.036 local terms energy: -157.678010 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -49.328 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: 8, replica: 2 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -561.736801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.736801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.187397 (E_RNA) where: Base-Base interactions energy: -418.878 where: short stacking energy: -164.497 Base-Backbone interact. energy: -0.001 local terms energy: -143.508440 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -47.799 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -507.615080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.615080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.844505 (E_RNA) where: Base-Base interactions energy: -380.792 where: short stacking energy: -148.794 Base-Backbone interact. energy: 0.135 local terms energy: -129.954551 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -40.605 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -537.204291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.204291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.560428 (E_RNA) where: Base-Base interactions energy: -401.899 where: short stacking energy: -148.347 Base-Backbone interact. energy: -0.043 local terms energy: -135.618485 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -48.658 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: 1, replica: 10 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -603.823466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.823466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.915408 (E_RNA) where: Base-Base interactions energy: -440.173 where: short stacking energy: -165.922 Base-Backbone interact. energy: -0.003 local terms energy: -163.739985 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -31.811 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -49.667 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: 7 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -585.999704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.999704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.420142 (E_RNA) where: Base-Base interactions energy: -433.069 where: short stacking energy: -170.488 Base-Backbone interact. energy: -0.634 local terms energy: -152.716340 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -48.858 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: 6 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -598.876593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.876593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.263380 (E_RNA) where: Base-Base interactions energy: -432.134 where: short stacking energy: -167.188 Base-Backbone interact. energy: -0.174 local terms energy: -166.955362 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -49.359 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: 4 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -586.905384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.905384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.216452 (E_RNA) where: Base-Base interactions energy: -433.128 where: short stacking energy: -168.900 Base-Backbone interact. energy: -0.003 local terms energy: -154.085486 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -48.986 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: 5, replica: 8 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -586.149512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.149512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.484359 (E_RNA) where: Base-Base interactions energy: -428.301 where: short stacking energy: -162.720 Base-Backbone interact. energy: -0.600 local terms energy: -157.583332 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -569.789590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.789590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.581179 (E_RNA) where: Base-Base interactions energy: -419.671 where: short stacking energy: -168.791 Base-Backbone interact. energy: 1.772 local terms energy: -153.011729 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -565.159104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.159104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.566463 (E_RNA) where: Base-Base interactions energy: -410.588 where: short stacking energy: -152.331 Base-Backbone interact. energy: -0.014 local terms energy: -154.964511 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -47.600 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: 2 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -561.809019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.809019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.408922 (E_RNA) where: Base-Base interactions energy: -412.937 where: short stacking energy: -163.653 Base-Backbone interact. energy: -0.123 local terms energy: -149.556621 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -508.952357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.952357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.975611 (E_RNA) where: Base-Base interactions energy: -376.303 where: short stacking energy: -138.312 Base-Backbone interact. energy: -0.957 local terms energy: -133.715645 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -40.995 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -538.553181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.553181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.476141 (E_RNA) where: Base-Base interactions energy: -399.237 where: short stacking energy: -151.653 Base-Backbone interact. energy: -0.000 local terms energy: -140.238368 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -47.016 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -605.461639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.461639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.581124 (E_RNA) where: Base-Base interactions energy: -442.385 where: short stacking energy: -167.082 Base-Backbone interact. energy: -0.041 local terms energy: -163.154716 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -34.465 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -590.600026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.600026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.057592 (E_RNA) where: Base-Base interactions energy: -434.714 where: short stacking energy: -164.649 Base-Backbone interact. energy: -0.239 local terms energy: -156.104207 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -49.398 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -593.233274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.233274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.443276 (E_RNA) where: Base-Base interactions energy: -427.628 where: short stacking energy: -162.659 Base-Backbone interact. energy: -0.013 local terms energy: -165.802494 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -31.959 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -51.658 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -588.613391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.613391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.185977 (E_RNA) where: Base-Base interactions energy: -422.145 where: short stacking energy: -164.323 Base-Backbone interact. energy: -0.017 local terms energy: -167.024628 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -50.261 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: 5, replica: 8 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -578.829587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.829587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.910067 (E_RNA) where: Base-Base interactions energy: -431.026 where: short stacking energy: -163.641 Base-Backbone interact. energy: -0.013 local terms energy: -147.871951 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -573.803046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.803046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.156488 (E_RNA) where: Base-Base interactions energy: -429.635 where: short stacking energy: -160.923 Base-Backbone interact. energy: -0.002 local terms energy: -144.519203 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -47.848 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: 2 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -566.130060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.130060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.377117 (E_RNA) where: Base-Base interactions energy: -409.510 where: short stacking energy: -157.366 Base-Backbone interact. energy: 0.519 local terms energy: -157.385774 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -50.695 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: 8, replica: 5 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -553.001238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.001238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.373852 (E_RNA) where: Base-Base interactions energy: -405.710 where: short stacking energy: -162.972 Base-Backbone interact. energy: -0.788 local terms energy: -146.876348 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -49.160 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: 9, replica: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -545.070399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.070399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.165242 (E_RNA) where: Base-Base interactions energy: -403.149 where: short stacking energy: -152.913 Base-Backbone interact. energy: -0.124 local terms energy: -142.891715 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -47.586 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -510.650671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.650671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.110272 (E_RNA) where: Base-Base interactions energy: -374.064 where: short stacking energy: -138.029 Base-Backbone interact. energy: -0.911 local terms energy: -138.244604 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -40.488 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -597.088950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.088950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.258676 (E_RNA) where: Base-Base interactions energy: -440.553 where: short stacking energy: -164.564 Base-Backbone interact. energy: -0.321 local terms energy: -156.384174 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -49.811 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: 4 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -602.225962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.225962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.428796 (E_RNA) where: Base-Base interactions energy: -434.077 where: short stacking energy: -170.200 Base-Backbone interact. energy: -0.000 local terms energy: -168.351349 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -36.507 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -52.084 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: 3, replica: 10 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -591.793319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.793319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.401865 (E_RNA) where: Base-Base interactions energy: -431.117 where: short stacking energy: -165.960 Base-Backbone interact. energy: -0.396 local terms energy: -160.889649 where: bonds (distance) C4'-P energy: -32.297 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -51.568 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: 6 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -592.391027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.391027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.530715 (E_RNA) where: Base-Base interactions energy: -435.855 where: short stacking energy: -169.568 Base-Backbone interact. energy: -0.004 local terms energy: -157.236151 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -50.696 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -589.924246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.924246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.019498 (E_RNA) where: Base-Base interactions energy: -435.836 where: short stacking energy: -168.510 Base-Backbone interact. energy: -0.002 local terms energy: -154.181723 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -48.174 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: 6, replica: 3 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -573.753826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.753826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.933562 (E_RNA) where: Base-Base interactions energy: -412.262 where: short stacking energy: -155.892 Base-Backbone interact. energy: -0.207 local terms energy: -161.464444 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -47.803 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: 7, replica: 2 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -573.123542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.123542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.495748 (E_RNA) where: Base-Base interactions energy: -430.400 where: short stacking energy: -165.112 Base-Backbone interact. energy: -0.003 local terms energy: -143.092484 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -50.946 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: 9 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -553.698045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.698045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.265540 (E_RNA) where: Base-Base interactions energy: -417.962 where: short stacking energy: -159.579 Base-Backbone interact. energy: -0.003 local terms energy: -136.300441 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -16.940 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -48.504 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: 9, replica: 5 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -543.373387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.373387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.748137 (E_RNA) where: Base-Base interactions energy: -402.446 where: short stacking energy: -151.404 Base-Backbone interact. energy: -0.646 local terms energy: -140.656427 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -19.705 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -46.050 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: 10, replica: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -504.728192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.728192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.544787 (E_RNA) where: Base-Base interactions energy: -375.102 where: short stacking energy: -139.400 Base-Backbone interact. energy: 1.766 local terms energy: -132.573327 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -36.795 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -608.105378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.105378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.654124 (E_RNA) where: Base-Base interactions energy: -439.099 where: short stacking energy: -173.602 Base-Backbone interact. energy: -0.000 local terms energy: -169.555068 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -51.820 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: 402 Temperature: 0.950000 Total energy: -598.963379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.963379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.081926 (E_RNA) where: Base-Base interactions energy: -430.383 where: short stacking energy: -165.610 Base-Backbone interact. energy: 0.307 local terms energy: -169.006202 where: bonds (distance) C4'-P energy: -29.661 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -29.109 tors. eta vs tors. theta energy: -47.204 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: 3, replica: 10 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -588.841876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.841876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.007518 (E_RNA) where: Base-Base interactions energy: -436.388 where: short stacking energy: -170.037 Base-Backbone interact. energy: -0.001 local terms energy: -152.618725 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -51.642 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: 6 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -589.070590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.070590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.269595 (E_RNA) where: Base-Base interactions energy: -430.609 where: short stacking energy: -168.029 Base-Backbone interact. energy: -0.001 local terms energy: -158.832259 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -51.841 Dist. restrs. and SS energy: 0.199 (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: 3 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -577.765065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.765065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.991104 (E_RNA) where: Base-Base interactions energy: -424.814 where: short stacking energy: -167.625 Base-Backbone interact. energy: -0.003 local terms energy: -154.341860 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -569.738171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.738171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.087965 (E_RNA) where: Base-Base interactions energy: -420.081 where: short stacking energy: -163.533 Base-Backbone interact. energy: 0.369 local terms energy: -150.376459 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -48.940 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: 7, replica: 9 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -567.418340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.418340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.507499 (E_RNA) where: Base-Base interactions energy: -418.337 where: short stacking energy: -154.410 Base-Backbone interact. energy: -0.005 local terms energy: -149.165366 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -48.721 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: 8, replica: 2 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -565.695285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.695285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.196973 (E_RNA) where: Base-Base interactions energy: -426.236 where: short stacking energy: -164.858 Base-Backbone interact. energy: -0.044 local terms energy: -139.917079 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -49.953 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: 9, replica: 5 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -560.771915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.771915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.957916 (E_RNA) where: Base-Base interactions energy: -414.299 where: short stacking energy: -160.643 Base-Backbone interact. energy: -0.008 local terms energy: -146.651858 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -28.036 tors. eta vs tors. theta energy: -48.777 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: 10, replica: 1 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -481.474660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.474660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.641337 (E_RNA) where: Base-Base interactions energy: -362.449 where: short stacking energy: -128.725 Base-Backbone interact. energy: -0.427 local terms energy: -119.765563 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: -36.280 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: 1, replica: 4 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -601.896404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.896404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.270386 (E_RNA) where: Base-Base interactions energy: -443.835 where: short stacking energy: -170.084 Base-Backbone interact. energy: -0.122 local terms energy: -158.313500 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -49.365 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: 7 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -597.878699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.878699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.222256 (E_RNA) where: Base-Base interactions energy: -434.334 where: short stacking energy: -165.271 Base-Backbone interact. energy: -0.009 local terms energy: -163.879367 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -590.077185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.077185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.404218 (E_RNA) where: Base-Base interactions energy: -424.784 where: short stacking energy: -162.214 Base-Backbone interact. energy: -0.002 local terms energy: -165.618048 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -49.479 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: 4, replica: 3 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -589.647820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.647820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.776493 (E_RNA) where: Base-Base interactions energy: -435.179 where: short stacking energy: -162.956 Base-Backbone interact. energy: -0.394 local terms energy: -154.203144 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -47.995 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -577.346667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.346667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.473133 (E_RNA) where: Base-Base interactions energy: -415.064 where: short stacking energy: -151.531 Base-Backbone interact. energy: -0.001 local terms energy: -164.121489 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -35.327 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -51.632 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.714 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -572.093334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.093334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.923243 (E_RNA) where: Base-Base interactions energy: -422.180 where: short stacking energy: -167.855 Base-Backbone interact. energy: -0.003 local terms energy: -150.741079 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -18.275 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -566.228799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.228799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.390016 (E_RNA) where: Base-Base interactions energy: -427.369 where: short stacking energy: -160.558 Base-Backbone interact. energy: -0.004 local terms energy: -139.017310 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -50.010 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: 8, replica: 2 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -549.776994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.776994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.015266 (E_RNA) where: Base-Base interactions energy: -410.427 where: short stacking energy: -155.756 Base-Backbone interact. energy: -0.247 local terms energy: -139.340861 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -46.436 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: 9, replica: 5 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -549.464410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.464410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.849258 (E_RNA) where: Base-Base interactions energy: -414.921 where: short stacking energy: -158.039 Base-Backbone interact. energy: -0.434 local terms energy: -134.605360 where: bonds (distance) C4'-P energy: -10.206 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -24.190 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -48.109 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -502.406851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.406851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.245889 (E_RNA) where: Base-Base interactions energy: -372.837 where: short stacking energy: -131.678 Base-Backbone interact. energy: 0.757 local terms energy: -132.542487 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -42.476 Dist. restrs. and SS energy: 1.839 (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: 4 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -605.338829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.338829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.415461 (E_RNA) where: Base-Base interactions energy: -435.473 where: short stacking energy: -169.483 Base-Backbone interact. energy: -0.000 local terms energy: -169.942327 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -30.881 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -599.925470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.925470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.045333 (E_RNA) where: Base-Base interactions energy: -437.691 where: short stacking energy: -168.985 Base-Backbone interact. energy: -0.000 local terms energy: -162.354000 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -51.164 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -581.637008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.637008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.889074 (E_RNA) where: Base-Base interactions energy: -426.615 where: short stacking energy: -162.173 Base-Backbone interact. energy: -0.128 local terms energy: -155.146251 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -50.798 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: 10 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -583.859603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.859603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.112671 (E_RNA) where: Base-Base interactions energy: -432.891 where: short stacking energy: -162.525 Base-Backbone interact. energy: -0.001 local terms energy: -151.220243 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -48.123 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: 9 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -579.314012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.314012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.549809 (E_RNA) where: Base-Base interactions energy: -423.093 where: short stacking energy: -158.671 Base-Backbone interact. energy: -0.245 local terms energy: -156.211826 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -35.494 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -49.192 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: 6, replica: 6 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -580.405196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.405196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.827193 (E_RNA) where: Base-Base interactions energy: -423.489 where: short stacking energy: -156.492 Base-Backbone interact. energy: -0.002 local terms energy: -157.336337 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -48.704 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: 2 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -568.799805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.799805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.065221 (E_RNA) where: Base-Base interactions energy: -418.015 where: short stacking energy: -158.323 Base-Backbone interact. energy: -0.001 local terms energy: -151.049159 where: bonds (distance) C4'-P energy: -31.058 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -48.820 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: 8, replica: 8 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -556.577944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.577944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.198691 (E_RNA) where: Base-Base interactions energy: -405.554 where: short stacking energy: -153.187 Base-Backbone interact. energy: -0.437 local terms energy: -151.207907 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -50.729 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: 9, replica: 5 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -543.782319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.782319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.507489 (E_RNA) where: Base-Base interactions energy: -388.602 where: short stacking energy: -150.101 Base-Backbone interact. energy: -0.179 local terms energy: -156.072211 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -50.984 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -502.222287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.222287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.200770 (E_RNA) where: Base-Base interactions energy: -373.365 where: short stacking energy: -137.357 Base-Backbone interact. energy: -0.255 local terms energy: -136.012875 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -39.235 Dist. restrs. and SS energy: 5.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.432 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -597.199080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.199080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.405464 (E_RNA) where: Base-Base interactions energy: -441.800 where: short stacking energy: -169.487 Base-Backbone interact. energy: -0.087 local terms energy: -155.517604 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -595.041522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.041522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.308695 (E_RNA) where: Base-Base interactions energy: -436.054 where: short stacking energy: -173.171 Base-Backbone interact. energy: -0.620 local terms energy: -158.634730 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -48.240 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: 7 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -592.124955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.124955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.333434 (E_RNA) where: Base-Base interactions energy: -430.238 where: short stacking energy: -166.977 Base-Backbone interact. energy: -0.014 local terms energy: -162.081416 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -49.512 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: 4, replica: 9 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -583.948041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.948041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.255010 (E_RNA) where: Base-Base interactions energy: -421.394 where: short stacking energy: -162.838 Base-Backbone interact. energy: -0.008 local terms energy: -162.853265 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -48.670 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -579.524465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.524465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.599677 (E_RNA) where: Base-Base interactions energy: -431.758 where: short stacking energy: -166.849 Base-Backbone interact. energy: -0.001 local terms energy: -147.841079 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -13.068 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -52.399 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: 6, replica: 2 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -573.677900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.677900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.573102 (E_RNA) where: Base-Base interactions energy: -421.599 where: short stacking energy: -164.368 Base-Backbone interact. energy: -0.007 local terms energy: -152.967339 where: bonds (distance) C4'-P energy: -17.728 bonds (distance) P-C4' energy: -31.880 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -47.568 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -566.242199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.242199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.780012 (E_RNA) where: Base-Base interactions energy: -420.997 where: short stacking energy: -161.500 Base-Backbone interact. energy: -0.051 local terms energy: -145.732378 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -50.793 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: 8, replica: 5 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -546.199225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.199225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.479914 (E_RNA) where: Base-Base interactions energy: -411.927 where: short stacking energy: -151.207 Base-Backbone interact. energy: -0.001 local terms energy: -134.727162 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -48.020 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -528.280739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.280739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.693433 (E_RNA) where: Base-Base interactions energy: -402.743 where: short stacking energy: -152.213 Base-Backbone interact. energy: -0.008 local terms energy: -125.942520 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -44.120 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: 10, replica: 1 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -489.870735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.870735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.740225 (E_RNA) where: Base-Base interactions energy: -368.512 where: short stacking energy: -138.463 Base-Backbone interact. energy: -0.279 local terms energy: -122.078843 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -41.850 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -604.869472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.869472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.229517 (E_RNA) where: Base-Base interactions energy: -432.757 where: short stacking energy: -171.200 Base-Backbone interact. energy: -0.001 local terms energy: -172.472238 where: bonds (distance) C4'-P energy: -33.902 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -34.710 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -47.858 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: 4 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -601.609076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.609076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.827519 (E_RNA) where: Base-Base interactions energy: -439.816 where: short stacking energy: -169.829 Base-Backbone interact. energy: -0.008 local terms energy: -162.002935 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -51.597 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: 9 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -582.287178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.287178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.736452 (E_RNA) where: Base-Base interactions energy: -417.733 where: short stacking energy: -157.899 Base-Backbone interact. energy: -0.004 local terms energy: -164.999408 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -47.424 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: 4, replica: 7 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -577.616186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.616186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.119995 (E_RNA) where: Base-Base interactions energy: -424.711 where: short stacking energy: -162.853 Base-Backbone interact. energy: -0.265 local terms energy: -153.144138 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -48.512 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: 2 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -579.347268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.347268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.173860 (E_RNA) where: Base-Base interactions energy: -428.433 where: short stacking energy: -165.357 Base-Backbone interact. energy: -0.001 local terms energy: -151.739903 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -51.153 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -575.792919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.792919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.443970 (E_RNA) where: Base-Base interactions energy: -413.299 where: short stacking energy: -158.642 Base-Backbone interact. energy: -0.001 local terms energy: -163.143475 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -50.713 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: 7, replica: 5 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -560.208236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.208236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.656315 (E_RNA) where: Base-Base interactions energy: -406.715 where: short stacking energy: -153.167 Base-Backbone interact. energy: -0.006 local terms energy: -153.935642 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -49.039 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: 8, replica: 6 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -567.687227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.687227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.001581 (E_RNA) where: Base-Base interactions energy: -413.515 where: short stacking energy: -165.198 Base-Backbone interact. energy: -0.008 local terms energy: -156.275939 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -50.400 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -537.308853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.308853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.600671 (E_RNA) where: Base-Base interactions energy: -401.486 where: short stacking energy: -154.430 Base-Backbone interact. energy: -0.291 local terms energy: -135.822995 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -43.067 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -470.063033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.063033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.411226 (E_RNA) where: Base-Base interactions energy: -346.903 where: short stacking energy: -132.177 Base-Backbone interact. energy: -0.879 local terms energy: -129.161605 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -21.344 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -39.953 Dist. restrs. and SS energy: 5.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.532 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -605.994063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.994063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.068249 (E_RNA) where: Base-Base interactions energy: -445.617 where: short stacking energy: -170.424 Base-Backbone interact. energy: -0.002 local terms energy: -160.449400 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -50.832 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: 2, replica: 9 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -596.356077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.356077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.662970 (E_RNA) where: Base-Base interactions energy: -432.695 where: short stacking energy: -169.097 Base-Backbone interact. energy: -0.001 local terms energy: -163.967017 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -49.900 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: 4 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -588.505544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.505544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.573567 (E_RNA) where: Base-Base interactions energy: -428.929 where: short stacking energy: -166.330 Base-Backbone interact. energy: -0.004 local terms energy: -159.640952 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -48.263 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: 2 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -596.040316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.040316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.194950 (E_RNA) where: Base-Base interactions energy: -438.071 where: short stacking energy: -165.712 Base-Backbone interact. energy: -0.001 local terms energy: -158.122565 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -50.850 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: 7 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -580.661895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.661895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.033209 (E_RNA) where: Base-Base interactions energy: -420.568 where: short stacking energy: -162.642 Base-Backbone interact. energy: -0.249 local terms energy: -160.523098 where: bonds (distance) C4'-P energy: -30.452 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -50.713 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -559.888969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.888969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.117235 (E_RNA) where: Base-Base interactions energy: -414.944 where: short stacking energy: -154.209 Base-Backbone interact. energy: -0.283 local terms energy: -144.890589 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -48.552 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: 7, replica: 10 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -555.021612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.021612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.748121 (E_RNA) where: Base-Base interactions energy: -412.735 where: short stacking energy: -157.718 Base-Backbone interact. energy: -0.004 local terms energy: -143.009144 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -46.136 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: 8, replica: 6 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -553.379742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.379742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.861271 (E_RNA) where: Base-Base interactions energy: -412.245 where: short stacking energy: -162.796 Base-Backbone interact. energy: 1.000 local terms energy: -142.616830 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -48.474 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: 8 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -538.334290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.334290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.711106 (E_RNA) where: Base-Base interactions energy: -405.513 where: short stacking energy: -149.505 Base-Backbone interact. energy: -0.002 local terms energy: -133.195871 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -46.878 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: 1 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -487.348295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.348295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.325745 (E_RNA) where: Base-Base interactions energy: -362.792 where: short stacking energy: -139.510 Base-Backbone interact. energy: -0.370 local terms energy: -126.428219 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -15.432 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -39.050 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.264 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -602.398413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.398413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.590357 (E_RNA) where: Base-Base interactions energy: -434.879 where: short stacking energy: -164.226 Base-Backbone interact. energy: -0.001 local terms energy: -167.710174 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -32.689 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -595.406559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.406559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.467510 (E_RNA) where: Base-Base interactions energy: -429.810 where: short stacking energy: -164.739 Base-Backbone interact. energy: -0.003 local terms energy: -165.655057 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -49.134 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -599.258108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.258108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.874290 (E_RNA) where: Base-Base interactions energy: -435.792 where: short stacking energy: -170.480 Base-Backbone interact. energy: -0.157 local terms energy: -163.925993 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -51.795 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: 408 Temperature: 1.050000 Total energy: -581.443056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.443056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.275809 (E_RNA) where: Base-Base interactions energy: -434.638 where: short stacking energy: -169.293 Base-Backbone interact. energy: -0.128 local terms energy: -147.509689 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -577.799122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.799122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.154414 (E_RNA) where: Base-Base interactions energy: -423.708 where: short stacking energy: -168.460 Base-Backbone interact. energy: -0.007 local terms energy: -156.034503 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -47.985 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.595 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -565.947503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.947503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.137770 (E_RNA) where: Base-Base interactions energy: -427.799 where: short stacking energy: -161.349 Base-Backbone interact. energy: -0.005 local terms energy: -138.796682 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -557.956200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.956200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.328258 (E_RNA) where: Base-Base interactions energy: -412.336 where: short stacking energy: -157.743 Base-Backbone interact. energy: -0.636 local terms energy: -146.544329 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.188 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -562.073771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.073771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.209067 (E_RNA) where: Base-Base interactions energy: -419.927 where: short stacking energy: -161.447 Base-Backbone interact. energy: -0.000 local terms energy: -142.281191 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -47.696 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: 9, replica: 8 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -544.319192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.319192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.608398 (E_RNA) where: Base-Base interactions energy: -409.108 where: short stacking energy: -152.936 Base-Backbone interact. energy: -0.008 local terms energy: -135.492027 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -17.417 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -46.554 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: 10, replica: 1 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -497.331999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.331999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.354217 (E_RNA) where: Base-Base interactions energy: -363.687 where: short stacking energy: -140.072 Base-Backbone interact. energy: 2.206 local terms energy: -137.321556 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -41.638 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -602.901145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.901145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.996962 (E_RNA) where: Base-Base interactions energy: -443.779 where: short stacking energy: -175.490 Base-Backbone interact. energy: -0.001 local terms energy: -159.217618 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -596.873062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.873062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.369291 (E_RNA) where: Base-Base interactions energy: -430.890 where: short stacking energy: -170.710 Base-Backbone interact. energy: -0.003 local terms energy: -166.476130 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -32.978 flat angles C4'-P-C4' energy: -34.831 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -48.116 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -590.376188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.376188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.892738 (E_RNA) where: Base-Base interactions energy: -431.711 where: short stacking energy: -168.205 Base-Backbone interact. energy: -0.123 local terms energy: -159.058219 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -50.157 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: 4, replica: 4 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -579.708944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.708944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.800639 (E_RNA) where: Base-Base interactions energy: -425.396 where: short stacking energy: -162.471 Base-Backbone interact. energy: -0.002 local terms energy: -154.402341 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -574.293700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.293700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.533088 (E_RNA) where: Base-Base interactions energy: -426.451 where: short stacking energy: -162.890 Base-Backbone interact. energy: -0.022 local terms energy: -148.973893 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -559.461946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.461946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.940406 (E_RNA) where: Base-Base interactions energy: -408.108 where: short stacking energy: -156.668 Base-Backbone interact. energy: -0.791 local terms energy: -151.734133 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -556.674769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.674769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.968928 (E_RNA) where: Base-Base interactions energy: -414.140 where: short stacking energy: -162.771 Base-Backbone interact. energy: -0.005 local terms energy: -144.345706 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -22.974 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -50.466 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.522 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -554.955969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.955969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.237335 (E_RNA) where: Base-Base interactions energy: -413.072 where: short stacking energy: -162.783 Base-Backbone interact. energy: -0.006 local terms energy: -143.159356 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -45.794 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -538.853627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.853627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.611041 (E_RNA) where: Base-Base interactions energy: -390.884 where: short stacking energy: -149.904 Base-Backbone interact. energy: 0.028 local terms energy: -152.754895 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -47.633 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: 10, replica: 1 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -484.948991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.948991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.685339 (E_RNA) where: Base-Base interactions energy: -362.073 where: short stacking energy: -129.416 Base-Backbone interact. energy: 0.233 local terms energy: -126.618008 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -38.543 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.772 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -609.139550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.139550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.288285 (E_RNA) where: Base-Base interactions energy: -440.324 where: short stacking energy: -174.390 Base-Backbone interact. energy: -0.001 local terms energy: -168.963605 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -597.375507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.375507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.744149 (E_RNA) where: Base-Base interactions energy: -442.225 where: short stacking energy: -167.733 Base-Backbone interact. energy: -0.168 local terms energy: -155.351959 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -48.698 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: 2 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -602.392604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.392604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.647693 (E_RNA) where: Base-Base interactions energy: -436.966 where: short stacking energy: -166.514 Base-Backbone interact. energy: -0.002 local terms energy: -165.679434 where: bonds (distance) C4'-P energy: -35.028 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -588.705682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.705682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.114182 (E_RNA) where: Base-Base interactions energy: -422.652 where: short stacking energy: -164.307 Base-Backbone interact. energy: -0.290 local terms energy: -166.171822 where: bonds (distance) C4'-P energy: -29.809 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -50.595 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: 410 Temperature: 1.100000 Total energy: -582.225291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.225291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.665442 (E_RNA) where: Base-Base interactions energy: -426.075 where: short stacking energy: -166.020 Base-Backbone interact. energy: -0.156 local terms energy: -156.434847 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -50.539 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -569.877410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.877410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.091795 (E_RNA) where: Base-Base interactions energy: -412.074 where: short stacking energy: -156.777 Base-Backbone interact. energy: -0.055 local terms energy: -157.963198 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -51.712 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: 7, replica: 10 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -570.944039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.944039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.777365 (E_RNA) where: Base-Base interactions energy: -417.064 where: short stacking energy: -160.016 Base-Backbone interact. energy: -0.125 local terms energy: -154.588714 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -48.331 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: 8, replica: 7 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -549.815701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.815701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.334872 (E_RNA) where: Base-Base interactions energy: -405.195 where: short stacking energy: -153.654 Base-Backbone interact. energy: -0.068 local terms energy: -145.072007 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -49.368 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: 9, replica: 8 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -528.985968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.985968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.747061 (E_RNA) where: Base-Base interactions energy: -400.202 where: short stacking energy: -149.852 Base-Backbone interact. energy: -0.125 local terms energy: -129.420474 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -45.302 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: 1 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -490.572100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.572100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.136059 (E_RNA) where: Base-Base interactions energy: -377.450 where: short stacking energy: -142.157 Base-Backbone interact. energy: 0.872 local terms energy: -120.550825 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -18.696 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -37.772 Dist. restrs. and SS energy: 3.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.993 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -611.409748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.409748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.519498 (E_RNA) where: Base-Base interactions energy: -440.135 where: short stacking energy: -170.295 Base-Backbone interact. energy: -0.246 local terms energy: -171.138120 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -52.713 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -599.901280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.901280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.383426 (E_RNA) where: Base-Base interactions energy: -433.696 where: short stacking energy: -169.245 Base-Backbone interact. energy: -0.001 local terms energy: -166.686049 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -50.148 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: 3, replica: 9 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -595.145087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.145087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.258317 (E_RNA) where: Base-Base interactions energy: -432.314 where: short stacking energy: -170.407 Base-Backbone interact. energy: -0.001 local terms energy: -162.943196 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -52.309 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: 4 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -591.719576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.719576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.236561 (E_RNA) where: Base-Base interactions energy: -433.772 where: short stacking energy: -172.675 Base-Backbone interact. energy: -0.000 local terms energy: -158.464032 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -48.144 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -583.786195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.786195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.074999 (E_RNA) where: Base-Base interactions energy: -421.165 where: short stacking energy: -163.501 Base-Backbone interact. energy: -0.591 local terms energy: -162.319454 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -48.883 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: 10 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -581.993301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.993301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.089804 (E_RNA) where: Base-Base interactions energy: -413.132 where: short stacking energy: -161.010 Base-Backbone interact. energy: -0.044 local terms energy: -168.913541 where: bonds (distance) C4'-P energy: -32.985 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -50.817 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: 7, replica: 5 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -554.489364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.489364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.456313 (E_RNA) where: Base-Base interactions energy: -408.832 where: short stacking energy: -156.810 Base-Backbone interact. energy: -0.265 local terms energy: -146.598334 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -46.735 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -552.018480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.018480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.265619 (E_RNA) where: Base-Base interactions energy: -404.457 where: short stacking energy: -147.770 Base-Backbone interact. energy: -0.030 local terms energy: -147.778660 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -46.963 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: 9, replica: 8 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -564.832033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.832033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.685119 (E_RNA) where: Base-Base interactions energy: -423.681 where: short stacking energy: -165.023 Base-Backbone interact. energy: -0.014 local terms energy: -141.990258 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -50.545 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: 10, replica: 1 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -480.069671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.069671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.898831 (E_RNA) where: Base-Base interactions energy: -367.650 where: short stacking energy: -136.480 Base-Backbone interact. energy: 1.141 local terms energy: -121.135809 where: bonds (distance) C4'-P energy: -12.858 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -34.860 Dist. restrs. and SS energy: 5.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.746 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -606.069471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.069471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.552023 (E_RNA) where: Base-Base interactions energy: -441.199 where: short stacking energy: -173.367 Base-Backbone interact. energy: -0.001 local terms energy: -165.352778 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -52.144 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: 2, replica: 2 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -594.918488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.918488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.218161 (E_RNA) where: Base-Base interactions energy: -429.627 where: short stacking energy: -162.786 Base-Backbone interact. energy: 0.209 local terms energy: -165.799740 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -596.313986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.313986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.109547 (E_RNA) where: Base-Base interactions energy: -425.892 where: short stacking energy: -163.621 Base-Backbone interact. energy: -0.124 local terms energy: -171.094127 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -50.709 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: 9 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -584.807365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.807365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.244898 (E_RNA) where: Base-Base interactions energy: -431.460 where: short stacking energy: -163.915 Base-Backbone interact. energy: -0.166 local terms energy: -153.679012 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -48.554 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -582.308746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.308746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.731088 (E_RNA) where: Base-Base interactions energy: -435.356 where: short stacking energy: -169.647 Base-Backbone interact. energy: -0.218 local terms energy: -147.157115 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -585.998441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.998441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.266615 (E_RNA) where: Base-Base interactions energy: -423.194 where: short stacking energy: -164.209 Base-Backbone interact. energy: -0.011 local terms energy: -163.061610 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -48.628 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: 7, replica: 7 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -560.493910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.493910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.591963 (E_RNA) where: Base-Base interactions energy: -410.709 where: short stacking energy: -153.504 Base-Backbone interact. energy: -0.009 local terms energy: -150.097268 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -545.998634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.998634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.761161 (E_RNA) where: Base-Base interactions energy: -396.594 where: short stacking energy: -157.322 Base-Backbone interact. energy: -0.002 local terms energy: -150.552230 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -45.927 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -559.720158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.720158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.059765 (E_RNA) where: Base-Base interactions energy: -413.410 where: short stacking energy: -155.876 Base-Backbone interact. energy: -0.015 local terms energy: -146.634715 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -47.022 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: 10, replica: 1 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -488.983824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.983824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.380903 (E_RNA) where: Base-Base interactions energy: -370.018 where: short stacking energy: -139.756 Base-Backbone interact. energy: 0.086 local terms energy: -121.908606 where: bonds (distance) C4'-P energy: -14.417 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -38.213 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -606.580849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.580849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.842738 (E_RNA) where: Base-Base interactions energy: -439.532 where: short stacking energy: -171.094 Base-Backbone interact. energy: -0.448 local terms energy: -166.863215 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -32.070 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -51.095 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: 4 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -598.468814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.468814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.744417 (E_RNA) where: Base-Base interactions energy: -434.967 where: short stacking energy: -162.706 Base-Backbone interact. energy: -0.001 local terms energy: -163.776321 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -31.650 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -51.323 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: 2 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -595.004494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.004494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.273821 (E_RNA) where: Base-Base interactions energy: -435.741 where: short stacking energy: -163.737 Base-Backbone interact. energy: -0.042 local terms energy: -159.490376 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -48.442 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: 6 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -579.460381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.460381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.863654 (E_RNA) where: Base-Base interactions energy: -422.873 where: short stacking energy: -164.830 Base-Backbone interact. energy: -0.003 local terms energy: -158.531499 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -48.484 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.544 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -581.951419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.951419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.272836 (E_RNA) where: Base-Base interactions energy: -432.904 where: short stacking energy: -169.626 Base-Backbone interact. energy: -0.577 local terms energy: -148.792086 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -46.285 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -570.870819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.870819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.306639 (E_RNA) where: Base-Base interactions energy: -416.752 where: short stacking energy: -158.954 Base-Backbone interact. energy: -0.332 local terms energy: -154.222357 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -47.619 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: 7 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -570.509961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.509961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.692158 (E_RNA) where: Base-Base interactions energy: -419.573 where: short stacking energy: -163.662 Base-Backbone interact. energy: -0.042 local terms energy: -151.077092 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -49.238 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: 8 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -564.386442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.386442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.831009 (E_RNA) where: Base-Base interactions energy: -420.249 where: short stacking energy: -163.730 Base-Backbone interact. energy: -0.019 local terms energy: -144.562735 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -49.320 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: 9, replica: 5 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -531.379484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.379484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.775489 (E_RNA) where: Base-Base interactions energy: -388.701 where: short stacking energy: -146.029 Base-Backbone interact. energy: -0.007 local terms energy: -143.679058 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -46.480 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -495.093106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.093106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.544945 (E_RNA) where: Base-Base interactions energy: -375.810 where: short stacking energy: -135.218 Base-Backbone interact. energy: -0.252 local terms energy: -124.519116 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -23.456 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -41.281 Dist. restrs. and SS energy: 5.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -612.552213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.552213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.687834 (E_RNA) where: Base-Base interactions energy: -448.079 where: short stacking energy: -175.480 Base-Backbone interact. energy: -0.000 local terms energy: -164.608888 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -27.396 tors. eta vs tors. theta energy: -50.809 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: 4 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -594.413710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.413710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.495547 (E_RNA) where: Base-Base interactions energy: -430.520 where: short stacking energy: -163.046 Base-Backbone interact. energy: -0.267 local terms energy: -163.709243 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -31.324 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -50.225 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: 6 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -578.095100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.095100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.322088 (E_RNA) where: Base-Base interactions energy: -432.168 where: short stacking energy: -161.387 Base-Backbone interact. energy: -0.014 local terms energy: -149.102162 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -31.758 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -46.039 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.963 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -593.330931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.330931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.738599 (E_RNA) where: Base-Base interactions energy: -430.233 where: short stacking energy: -163.245 Base-Backbone interact. energy: -0.001 local terms energy: -163.504886 where: bonds (distance) C4'-P energy: -30.212 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -48.865 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: 10 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -572.869332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.869332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.369703 (E_RNA) where: Base-Base interactions energy: -433.446 where: short stacking energy: -168.237 Base-Backbone interact. energy: 1.565 local terms energy: -141.488485 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -12.357 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -50.442 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -575.184122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.184122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.565674 (E_RNA) where: Base-Base interactions energy: -425.528 where: short stacking energy: -166.790 Base-Backbone interact. energy: -0.004 local terms energy: -150.033755 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -48.839 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: 7, replica: 7 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -568.206804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.206804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.527713 (E_RNA) where: Base-Base interactions energy: -420.800 where: short stacking energy: -160.541 Base-Backbone interact. energy: -0.239 local terms energy: -147.488379 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -48.468 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: 8, replica: 8 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -556.609364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.609364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.070535 (E_RNA) where: Base-Base interactions energy: -405.226 where: short stacking energy: -158.741 Base-Backbone interact. energy: -0.020 local terms energy: -151.824812 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -48.669 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: 9, replica: 1 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -495.026499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.026499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.138599 (E_RNA) where: Base-Base interactions energy: -353.373 where: short stacking energy: -140.767 Base-Backbone interact. energy: -0.972 local terms energy: -142.793149 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -40.390 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: 10, replica: 5 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -528.084517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.084517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.448613 (E_RNA) where: Base-Base interactions energy: -395.048 where: short stacking energy: -148.388 Base-Backbone interact. energy: -0.005 local terms energy: -134.657452 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -44.670 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.261 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -601.215715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.215715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.409575 (E_RNA) where: Base-Base interactions energy: -438.660 where: short stacking energy: -171.590 Base-Backbone interact. energy: -0.009 local terms energy: -162.740223 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -51.240 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: 4 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -599.145069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.145069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.423068 (E_RNA) where: Base-Base interactions energy: -434.671 where: short stacking energy: -166.890 Base-Backbone interact. energy: 0.426 local terms energy: -165.178775 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -50.764 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -582.868394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.868394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.243244 (E_RNA) where: Base-Base interactions energy: -432.544 where: short stacking energy: -164.723 Base-Backbone interact. energy: -0.534 local terms energy: -150.165779 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -48.958 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: 10 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -575.136883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.136883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.369582 (E_RNA) where: Base-Base interactions energy: -432.890 where: short stacking energy: -170.324 Base-Backbone interact. energy: -0.000 local terms energy: -145.576668 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -47.574 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.098 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -585.872238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.872238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.141363 (E_RNA) where: Base-Base interactions energy: -428.049 where: short stacking energy: -162.384 Base-Backbone interact. energy: -0.007 local terms energy: -158.085262 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -48.317 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: 6, replica: 7 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -571.432270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.432270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.763311 (E_RNA) where: Base-Base interactions energy: -422.092 where: short stacking energy: -166.476 Base-Backbone interact. energy: -0.001 local terms energy: -149.670907 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -49.131 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: 7, replica: 9 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -562.015232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.015232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.182262 (E_RNA) where: Base-Base interactions energy: -415.618 where: short stacking energy: -157.241 Base-Backbone interact. energy: -0.122 local terms energy: -146.442150 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -48.673 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: 8, replica: 8 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -553.685889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.685889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.209566 (E_RNA) where: Base-Base interactions energy: -404.127 where: short stacking energy: -152.707 Base-Backbone interact. energy: -0.004 local terms energy: -150.078315 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -47.217 Dist. restrs. and SS energy: 0.524 (S_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: 415 Temperature: 1.300000 Total energy: -493.321449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.321449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.913476 (E_RNA) where: Base-Base interactions energy: -366.254 where: short stacking energy: -138.064 Base-Backbone interact. energy: 0.878 local terms energy: -134.537509 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -39.104 Dist. restrs. and SS energy: 6.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -534.980301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.980301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.297251 (E_RNA) where: Base-Base interactions energy: -405.251 where: short stacking energy: -155.841 Base-Backbone interact. energy: -0.311 local terms energy: -129.735485 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -45.189 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: 1, replica: 3 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -604.523966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.523966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.787771 (E_RNA) where: Base-Base interactions energy: -435.691 where: short stacking energy: -165.554 Base-Backbone interact. energy: -0.001 local terms energy: -169.096541 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -34.270 flat angles P-C4'-P energy: -28.857 tors. eta vs tors. theta energy: -49.625 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: 4 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -602.239707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.239707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.422756 (E_RNA) where: Base-Base interactions energy: -438.116 where: short stacking energy: -169.370 Base-Backbone interact. energy: -0.250 local terms energy: -164.056320 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -50.030 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: 10 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -584.767536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.767536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.311976 (E_RNA) where: Base-Base interactions energy: -431.610 where: short stacking energy: -166.121 Base-Backbone interact. energy: -0.006 local terms energy: -155.517523 where: bonds (distance) C4'-P energy: -31.392 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -46.941 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.821 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -593.436971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.436971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.546057 (E_RNA) where: Base-Base interactions energy: -437.875 where: short stacking energy: -165.492 Base-Backbone interact. energy: 0.123 local terms energy: -158.192465 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -48.303 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.398 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -587.266523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.266523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.604366 (E_RNA) where: Base-Base interactions energy: -425.687 where: short stacking energy: -168.035 Base-Backbone interact. energy: -0.004 local terms energy: -161.913338 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -49.500 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: 6, replica: 2 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -570.849869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.849869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.076321 (E_RNA) where: Base-Base interactions energy: -428.535 where: short stacking energy: -167.674 Base-Backbone interact. energy: -0.004 local terms energy: -142.537694 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -47.691 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: 8 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -552.857088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.857088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.408232 (E_RNA) where: Base-Base interactions energy: -413.683 where: short stacking energy: -157.439 Base-Backbone interact. energy: -0.007 local terms energy: -139.718636 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -546.697209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.697209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.988541 (E_RNA) where: Base-Base interactions energy: -405.019 where: short stacking energy: -154.356 Base-Backbone interact. energy: -0.002 local terms energy: -145.604149 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -48.021 Dist. restrs. and SS energy: 3.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -540.902667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.902667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.514178 (E_RNA) where: Base-Base interactions energy: -410.873 where: short stacking energy: -158.084 Base-Backbone interact. energy: 0.406 local terms energy: -131.047497 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -48.242 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: 1 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -473.458320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.458320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.915225 (E_RNA) where: Base-Base interactions energy: -358.161 where: short stacking energy: -130.387 Base-Backbone interact. energy: 0.026 local terms energy: -118.307830 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -12.465 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -35.976 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -597.429377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.429377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.579827 (E_RNA) where: Base-Base interactions energy: -436.657 where: short stacking energy: -171.974 Base-Backbone interact. energy: -0.009 local terms energy: -160.913217 where: bonds (distance) C4'-P energy: -29.159 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -49.853 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: 2, replica: 4 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -602.347923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.347923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.649252 (E_RNA) where: Base-Base interactions energy: -443.683 where: short stacking energy: -178.222 Base-Backbone interact. energy: -0.241 local terms energy: -158.725547 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -51.996 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: 10 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -583.237007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.237007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.559985 (E_RNA) where: Base-Base interactions energy: -439.011 where: short stacking energy: -168.849 Base-Backbone interact. energy: -0.001 local terms energy: -147.695981 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -50.138 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.148 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -610.495236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.495236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.590538 (E_RNA) where: Base-Base interactions energy: -443.167 where: short stacking energy: -167.315 Base-Backbone interact. energy: -0.004 local terms energy: -168.873311 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -33.185 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -27.004 tors. eta vs tors. theta energy: -52.424 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.454 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -575.968572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.968572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.680427 (E_RNA) where: Base-Base interactions energy: -420.624 where: short stacking energy: -162.991 Base-Backbone interact. energy: -0.004 local terms energy: -156.052832 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -48.881 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: 2 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -566.302293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.302293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.424017 (E_RNA) where: Base-Base interactions energy: -420.964 where: short stacking energy: -163.642 Base-Backbone interact. energy: -0.043 local terms energy: -145.416786 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -47.818 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: 7, replica: 8 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -545.347912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.347912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.717361 (E_RNA) where: Base-Base interactions energy: -410.315 where: short stacking energy: -158.364 Base-Backbone interact. energy: -0.039 local terms energy: -135.363399 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -44.883 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: 8, replica: 9 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -549.084630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.084630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.044507 (E_RNA) where: Base-Base interactions energy: -404.030 where: short stacking energy: -151.309 Base-Backbone interact. energy: -0.002 local terms energy: -146.012539 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -49.367 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: 9, replica: 5 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -518.568587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.568587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.327932 (E_RNA) where: Base-Base interactions energy: -393.075 where: short stacking energy: -145.283 Base-Backbone interact. energy: -0.031 local terms energy: -126.221997 where: bonds (distance) C4'-P energy: -14.820 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -20.656 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -43.924 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: 10, replica: 1 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -490.258258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.258258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.022763 (E_RNA) where: Base-Base interactions energy: -371.361 where: short stacking energy: -133.903 Base-Backbone interact. energy: -1.569 local terms energy: -122.092793 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -20.182 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -37.829 Dist. restrs. and SS energy: 4.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -609.668263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.668263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.865899 (E_RNA) where: Base-Base interactions energy: -442.813 where: short stacking energy: -173.601 Base-Backbone interact. energy: -0.001 local terms energy: -167.052679 where: bonds (distance) C4'-P energy: -31.674 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -49.553 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: 3 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -590.116408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.116408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.389087 (E_RNA) where: Base-Base interactions energy: -438.427 where: short stacking energy: -172.524 Base-Backbone interact. energy: -0.168 local terms energy: -151.794877 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -593.954602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.954602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.338587 (E_RNA) where: Base-Base interactions energy: -438.946 where: short stacking energy: -168.088 Base-Backbone interact. energy: -0.043 local terms energy: -155.349488 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -52.186 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: 4, replica: 6 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -586.199591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.199591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.355934 (E_RNA) where: Base-Base interactions energy: -427.716 where: short stacking energy: -162.433 Base-Backbone interact. energy: -0.001 local terms energy: -159.669127 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.030 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -575.201263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.201263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.851963 (E_RNA) where: Base-Base interactions energy: -415.898 where: short stacking energy: -163.127 Base-Backbone interact. energy: -0.015 local terms energy: -159.938579 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -36.729 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -50.755 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: 6, replica: 2 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -556.712570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.712570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.580518 (E_RNA) where: Base-Base interactions energy: -416.765 where: short stacking energy: -157.642 Base-Backbone interact. energy: -0.002 local terms energy: -140.813220 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -45.548 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: 7, replica: 8 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -563.426333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.426333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.636293 (E_RNA) where: Base-Base interactions energy: -421.491 where: short stacking energy: -156.182 Base-Backbone interact. energy: -0.007 local terms energy: -142.138170 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -50.488 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: 8, replica: 9 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -546.414754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.414754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.733925 (E_RNA) where: Base-Base interactions energy: -411.349 where: short stacking energy: -154.638 Base-Backbone interact. energy: -0.001 local terms energy: -135.384091 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -47.496 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: 9, replica: 1 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -503.717712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.717712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.399741 (E_RNA) where: Base-Base interactions energy: -369.829 where: short stacking energy: -139.009 Base-Backbone interact. energy: -0.852 local terms energy: -135.760001 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -42.233 Dist. restrs. and SS energy: 2.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -524.243742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.243742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.530324 (E_RNA) where: Base-Base interactions energy: -388.663 where: short stacking energy: -144.648 Base-Backbone interact. energy: -0.018 local terms energy: -135.849285 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -45.543 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: 1, replica: 4 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -607.391291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.391291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.542480 (E_RNA) where: Base-Base interactions energy: -446.314 where: short stacking energy: -176.479 Base-Backbone interact. energy: -0.001 local terms energy: -161.227535 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -50.202 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: 419 Temperature: 0.950000 Total energy: -598.565213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.565213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.935073 (E_RNA) where: Base-Base interactions energy: -438.955 where: short stacking energy: -170.168 Base-Backbone interact. energy: -0.008 local terms energy: -159.972016 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -52.149 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: 3, replica: 3 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -591.830177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.830177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.869367 (E_RNA) where: Base-Base interactions energy: -434.148 where: short stacking energy: -167.888 Base-Backbone interact. energy: -0.242 local terms energy: -157.479896 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -51.162 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: 7 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -585.098030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.098030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.478397 (E_RNA) where: Base-Base interactions energy: -429.474 where: short stacking energy: -169.292 Base-Backbone interact. energy: -0.007 local terms energy: -155.997263 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -51.127 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: 419 Temperature: 1.100000 Total energy: -577.928550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.928550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.023414 (E_RNA) where: Base-Base interactions energy: -425.405 where: short stacking energy: -163.021 Base-Backbone interact. energy: -0.239 local terms energy: -152.783278 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -51.842 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -567.626636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.626636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.894200 (E_RNA) where: Base-Base interactions energy: -419.398 where: short stacking energy: -157.926 Base-Backbone interact. energy: -0.281 local terms energy: -148.215448 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -20.427 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -47.280 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: 7, replica: 2 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -567.363226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.363226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.541060 (E_RNA) where: Base-Base interactions energy: -421.575 where: short stacking energy: -165.926 Base-Backbone interact. energy: -0.006 local terms energy: -146.959608 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -545.341720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.341720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.464335 (E_RNA) where: Base-Base interactions energy: -412.540 where: short stacking energy: -155.595 Base-Backbone interact. energy: -0.242 local terms energy: -132.682347 where: bonds (distance) C4'-P energy: -13.642 bonds (distance) P-C4' energy: -17.384 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -47.007 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: 9, replica: 1 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -498.183815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.183815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.579285 (E_RNA) where: Base-Base interactions energy: -385.358 where: short stacking energy: -143.620 Base-Backbone interact. energy: 0.341 local terms energy: -120.438038 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -19.669 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -37.135 Dist. restrs. and SS energy: 5.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.876 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -510.690983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.690983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.635856 (E_RNA) where: Base-Base interactions energy: -386.059 where: short stacking energy: -141.352 Base-Backbone interact. energy: -0.176 local terms energy: -125.401007 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -38.138 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -600.225713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.225713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.339832 (E_RNA) where: Base-Base interactions energy: -446.993 where: short stacking energy: -168.669 Base-Backbone interact. energy: -0.007 local terms energy: -153.339147 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -46.719 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: 4 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -606.153962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.153962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.295242 (E_RNA) where: Base-Base interactions energy: -438.931 where: short stacking energy: -169.501 Base-Backbone interact. energy: -0.007 local terms energy: -167.357755 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -35.506 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -590.955357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.955357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.161169 (E_RNA) where: Base-Base interactions energy: -431.257 where: short stacking energy: -162.255 Base-Backbone interact. energy: -0.008 local terms energy: -159.896831 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -49.093 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: 7 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -584.403305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.403305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.862525 (E_RNA) where: Base-Base interactions energy: -423.355 where: short stacking energy: -163.150 Base-Backbone interact. energy: -0.127 local terms energy: -161.380602 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -51.324 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: 8 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -578.134765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.134765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.464905 (E_RNA) where: Base-Base interactions energy: -424.285 where: short stacking energy: -163.249 Base-Backbone interact. energy: -0.158 local terms energy: -154.021415 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -46.618 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: 6, replica: 6 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -570.349643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.349643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.404068 (E_RNA) where: Base-Base interactions energy: -420.290 where: short stacking energy: -157.541 Base-Backbone interact. energy: -0.004 local terms energy: -150.161616 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -51.179 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -573.127919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.127919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.738386 (E_RNA) where: Base-Base interactions energy: -420.537 where: short stacking energy: -157.722 Base-Backbone interact. energy: -0.001 local terms energy: -153.200162 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -48.476 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: 8, replica: 2 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -565.832457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.832457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.235198 (E_RNA) where: Base-Base interactions energy: -416.502 where: short stacking energy: -158.756 Base-Backbone interact. energy: -0.002 local terms energy: -149.730784 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -50.233 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: 9, replica: 5 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -535.112874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.112874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.926454 (E_RNA) where: Base-Base interactions energy: -398.010 where: short stacking energy: -151.498 Base-Backbone interact. energy: -0.458 local terms energy: -137.783062 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -45.703 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -489.403779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.403779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.729505 (E_RNA) where: Base-Base interactions energy: -374.129 where: short stacking energy: -137.081 Base-Backbone interact. energy: 1.124 local terms energy: -117.670970 where: bonds (distance) C4'-P energy: -12.256 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -37.486 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -601.400572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.400572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.552865 (E_RNA) where: Base-Base interactions energy: -442.910 where: short stacking energy: -167.543 Base-Backbone interact. energy: -0.000 local terms energy: -158.642597 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -29.140 tors. eta vs tors. theta energy: -49.514 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: 3 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -602.083457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.083457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.248935 (E_RNA) where: Base-Base interactions energy: -441.539 where: short stacking energy: -171.306 Base-Backbone interact. energy: -0.865 local terms energy: -159.844052 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -49.615 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: 4 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -594.959398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.959398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.090677 (E_RNA) where: Base-Base interactions energy: -435.848 where: short stacking energy: -168.565 Base-Backbone interact. energy: -0.001 local terms energy: -159.241893 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -591.327481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.327481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.794684 (E_RNA) where: Base-Base interactions energy: -424.979 where: short stacking energy: -163.758 Base-Backbone interact. energy: -0.000 local terms energy: -166.815257 where: bonds (distance) C4'-P energy: -32.962 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -50.363 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: 8 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -572.681636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.681636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.217289 (E_RNA) where: Base-Base interactions energy: -427.715 where: short stacking energy: -165.795 Base-Backbone interact. energy: -0.002 local terms energy: -145.500016 where: bonds (distance) C4'-P energy: -14.354 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -48.696 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: 6, replica: 9 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -576.126318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.126318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.288733 (E_RNA) where: Base-Base interactions energy: -419.167 where: short stacking energy: -159.276 Base-Backbone interact. energy: -0.000 local terms energy: -157.121323 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -50.290 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: 7, replica: 6 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -557.075693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.075693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.664149 (E_RNA) where: Base-Base interactions energy: -410.510 where: short stacking energy: -158.081 Base-Backbone interact. energy: -0.011 local terms energy: -147.725763 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -27.640 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -553.700967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.700967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.943768 (E_RNA) where: Base-Base interactions energy: -415.189 where: short stacking energy: -154.952 Base-Backbone interact. energy: -0.252 local terms energy: -142.710194 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -45.491 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.208 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -536.688653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.688653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.625975 (E_RNA) where: Base-Base interactions energy: -399.737 where: short stacking energy: -150.315 Base-Backbone interact. energy: -0.578 local terms energy: -137.310964 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -46.293 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -479.235617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.235617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.192511 (E_RNA) where: Base-Base interactions energy: -354.569 where: short stacking energy: -129.979 Base-Backbone interact. energy: 0.180 local terms energy: -128.803185 where: bonds (distance) C4'-P energy: -14.023 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -38.019 Dist. restrs. and SS energy: 3.957 (S_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: 422 Temperature: 0.900000 Total energy: -601.076640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.076640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.240674 (E_RNA) where: Base-Base interactions energy: -440.298 where: short stacking energy: -171.932 Base-Backbone interact. energy: -0.239 local terms energy: -160.704055 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -49.670 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: 3 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -598.002565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.002565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.360543 (E_RNA) where: Base-Base interactions energy: -436.926 where: short stacking energy: -168.764 Base-Backbone interact. energy: -0.438 local terms energy: -160.996311 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -47.955 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: 7 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -602.824256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.824256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.987010 (E_RNA) where: Base-Base interactions energy: -439.203 where: short stacking energy: -168.082 Base-Backbone interact. energy: -0.013 local terms energy: -163.771653 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -36.201 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -52.661 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: 4 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -595.619830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.619830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.769526 (E_RNA) where: Base-Base interactions energy: -430.868 where: short stacking energy: -163.986 Base-Backbone interact. energy: -0.123 local terms energy: -164.778999 where: bonds (distance) C4'-P energy: -32.242 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -51.659 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: 5, replica: 8 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -572.945776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.945776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.071500 (E_RNA) where: Base-Base interactions energy: -425.136 where: short stacking energy: -163.694 Base-Backbone interact. energy: -0.002 local terms energy: -147.933352 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -47.868 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: 6, replica: 9 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -569.848136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.848136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.126243 (E_RNA) where: Base-Base interactions energy: -420.347 where: short stacking energy: -162.607 Base-Backbone interact. energy: -0.005 local terms energy: -149.774290 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -48.768 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: 7, replica: 5 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -551.140630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.140630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.513743 (E_RNA) where: Base-Base interactions energy: -402.894 where: short stacking energy: -150.973 Base-Backbone interact. energy: -0.243 local terms energy: -148.377195 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -44.399 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: 8, replica: 6 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -560.233714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.233714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.610020 (E_RNA) where: Base-Base interactions energy: -417.596 where: short stacking energy: -156.402 Base-Backbone interact. energy: -0.123 local terms energy: -143.326073 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -51.269 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -549.036713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.036713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.679507 (E_RNA) where: Base-Base interactions energy: -407.182 where: short stacking energy: -151.326 Base-Backbone interact. energy: -0.001 local terms energy: -142.762337 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -46.645 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -485.913185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.913185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.703990 (E_RNA) where: Base-Base interactions energy: -368.891 where: short stacking energy: -126.859 Base-Backbone interact. energy: 5.214 local terms energy: -123.280555 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: -36.606 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -601.331475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.331475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.750451 (E_RNA) where: Base-Base interactions energy: -439.684 where: short stacking energy: -170.274 Base-Backbone interact. energy: -0.291 local terms energy: -161.776286 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -49.393 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: 423 Temperature: 0.950000 Total energy: -610.895948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.895948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.224457 (E_RNA) where: Base-Base interactions energy: -436.345 where: short stacking energy: -170.833 Base-Backbone interact. energy: -0.001 local terms energy: -174.878372 where: bonds (distance) C4'-P energy: -32.944 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -35.946 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -53.526 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: 3 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -589.989985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.989985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.731512 (E_RNA) where: Base-Base interactions energy: -430.824 where: short stacking energy: -167.781 Base-Backbone interact. energy: -0.000 local terms energy: -159.907063 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -50.221 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: 4, replica: 8 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -579.712243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.712243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.233518 (E_RNA) where: Base-Base interactions energy: -425.856 where: short stacking energy: -161.108 Base-Backbone interact. energy: -0.013 local terms energy: -154.363688 where: bonds (distance) C4'-P energy: -32.545 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -48.474 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: 4 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -579.614751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.614751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.002233 (E_RNA) where: Base-Base interactions energy: -429.035 where: short stacking energy: -166.143 Base-Backbone interact. energy: -0.165 local terms energy: -150.801483 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -49.829 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: 423 Temperature: 1.150000 Total energy: -555.734930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.734930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.908463 (E_RNA) where: Base-Base interactions energy: -411.700 where: short stacking energy: -146.223 Base-Backbone interact. energy: -0.308 local terms energy: -143.900797 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -41.197 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: 9 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -566.920417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.920417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.223249 (E_RNA) where: Base-Base interactions energy: -422.184 where: short stacking energy: -168.841 Base-Backbone interact. energy: -0.013 local terms energy: -147.790201 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.764 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -561.620513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.620513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.985454 (E_RNA) where: Base-Base interactions energy: -404.845 where: short stacking energy: -156.516 Base-Backbone interact. energy: -0.003 local terms energy: -157.211865 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -50.351 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -541.498827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.498827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.982769 (E_RNA) where: Base-Base interactions energy: -398.906 where: short stacking energy: -152.311 Base-Backbone interact. energy: -0.003 local terms energy: -143.073183 where: bonds (distance) C4'-P energy: -13.592 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -45.185 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: 1 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -485.944962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.944962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.647889 (E_RNA) where: Base-Base interactions energy: -363.485 where: short stacking energy: -137.935 Base-Backbone interact. energy: -0.262 local terms energy: -123.901234 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -39.039 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: 1, replica: 7 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -608.475389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.475389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.674837 (E_RNA) where: Base-Base interactions energy: -437.874 where: short stacking energy: -169.711 Base-Backbone interact. energy: -0.000 local terms energy: -170.800512 where: bonds (distance) C4'-P energy: -30.839 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -51.963 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: 10 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -595.661495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.661495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.982263 (E_RNA) where: Base-Base interactions energy: -436.616 where: short stacking energy: -171.422 Base-Backbone interact. energy: -0.003 local terms energy: -159.363202 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -588.865645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.865645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.024217 (E_RNA) where: Base-Base interactions energy: -430.373 where: short stacking energy: -168.188 Base-Backbone interact. energy: -0.001 local terms energy: -158.650099 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -46.685 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: 8 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -573.988535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.988535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.329373 (E_RNA) where: Base-Base interactions energy: -422.534 where: short stacking energy: -161.421 Base-Backbone interact. energy: -0.002 local terms energy: -151.793249 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -46.700 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: 4 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -585.352944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.352944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.995896 (E_RNA) where: Base-Base interactions energy: -434.971 where: short stacking energy: -171.228 Base-Backbone interact. energy: 1.229 local terms energy: -152.254219 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -48.961 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: 6, replica: 5 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -558.429341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.429341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.907141 (E_RNA) where: Base-Base interactions energy: -418.129 where: short stacking energy: -159.910 Base-Backbone interact. energy: -0.414 local terms energy: -140.767338 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -46.462 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -564.642732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.642732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.363650 (E_RNA) where: Base-Base interactions energy: -417.396 where: short stacking energy: -163.641 Base-Backbone interact. energy: -0.574 local terms energy: -147.393028 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -34.643 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -559.322802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.322802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.727458 (E_RNA) where: Base-Base interactions energy: -424.571 where: short stacking energy: -160.689 Base-Backbone interact. energy: -0.006 local terms energy: -135.589914 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -542.491038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.491038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.848820 (E_RNA) where: Base-Base interactions energy: -397.599 where: short stacking energy: -148.794 Base-Backbone interact. energy: -0.239 local terms energy: -145.010268 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -48.187 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -474.153806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.153806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.524399 (E_RNA) where: Base-Base interactions energy: -348.285 where: short stacking energy: -133.184 Base-Backbone interact. energy: 1.355 local terms energy: -130.007753 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -38.299 Dist. restrs. and SS energy: 2.371 (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: 7 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -612.169720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.169720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.206336 (E_RNA) where: Base-Base interactions energy: -451.685 where: short stacking energy: -172.266 Base-Backbone interact. energy: -0.003 local terms energy: -160.518279 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -51.940 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: 3 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -594.226060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.226060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.335761 (E_RNA) where: Base-Base interactions energy: -436.307 where: short stacking energy: -170.371 Base-Backbone interact. energy: -0.602 local terms energy: -157.427365 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -593.884051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.884051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.180384 (E_RNA) where: Base-Base interactions energy: -436.401 where: short stacking energy: -164.164 Base-Backbone interact. energy: -0.126 local terms energy: -157.653678 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -46.898 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: 4, replica: 4 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -583.672581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.672581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.973185 (E_RNA) where: Base-Base interactions energy: -421.211 where: short stacking energy: -160.873 Base-Backbone interact. energy: -0.587 local terms energy: -162.175848 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -48.473 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: 8 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -585.579368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.579368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.746676 (E_RNA) where: Base-Base interactions energy: -436.735 where: short stacking energy: -167.134 Base-Backbone interact. energy: -0.240 local terms energy: -148.771910 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -570.343211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.343211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.791929 (E_RNA) where: Base-Base interactions energy: -421.284 where: short stacking energy: -165.416 Base-Backbone interact. energy: -0.002 local terms energy: -150.394927 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -553.885281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.885281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.130317 (E_RNA) where: Base-Base interactions energy: -414.979 where: short stacking energy: -152.465 Base-Backbone interact. energy: -0.244 local terms energy: -138.906812 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -44.241 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: 8, replica: 2 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -570.772931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.772931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.178724 (E_RNA) where: Base-Base interactions energy: -423.328 where: short stacking energy: -162.722 Base-Backbone interact. energy: -0.004 local terms energy: -148.149462 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -48.055 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -547.051645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.051645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.543896 (E_RNA) where: Base-Base interactions energy: -409.869 where: short stacking energy: -165.553 Base-Backbone interact. energy: -0.242 local terms energy: -141.568822 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -50.253 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.136 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -503.464798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.464798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.372209 (E_RNA) where: Base-Base interactions energy: -377.438 where: short stacking energy: -144.474 Base-Backbone interact. energy: -1.058 local terms energy: -125.962709 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -38.928 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -597.512689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.512689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.839345 (E_RNA) where: Base-Base interactions energy: -439.665 where: short stacking energy: -169.665 Base-Backbone interact. energy: -0.001 local terms energy: -158.173611 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -603.140782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.140782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.170766 (E_RNA) where: Base-Base interactions energy: -436.885 where: short stacking energy: -169.786 Base-Backbone interact. energy: -0.018 local terms energy: -166.268362 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -592.255276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.255276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.321533 (E_RNA) where: Base-Base interactions energy: -433.057 where: short stacking energy: -169.697 Base-Backbone interact. energy: -0.001 local terms energy: -159.263997 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -51.036 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: 4, replica: 10 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -581.929729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.929729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.359892 (E_RNA) where: Base-Base interactions energy: -426.099 where: short stacking energy: -167.808 Base-Backbone interact. energy: -0.001 local terms energy: -156.259714 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -51.021 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: 6 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -582.911191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.911191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.238323 (E_RNA) where: Base-Base interactions energy: -428.323 where: short stacking energy: -165.678 Base-Backbone interact. energy: -0.001 local terms energy: -154.914576 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -50.037 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: 6, replica: 8 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -574.356459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.356459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.573552 (E_RNA) where: Base-Base interactions energy: -425.274 where: short stacking energy: -162.501 Base-Backbone interact. energy: -0.012 local terms energy: -149.286735 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -49.720 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: 7, replica: 5 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -553.532819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.532819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.131002 (E_RNA) where: Base-Base interactions energy: -408.707 where: short stacking energy: -158.528 Base-Backbone interact. energy: -0.353 local terms energy: -146.403713 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -45.099 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.332 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -565.647008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.647008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.148345 (E_RNA) where: Base-Base interactions energy: -414.143 where: short stacking energy: -156.003 Base-Backbone interact. energy: -0.041 local terms energy: -155.371617 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.407 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -548.823540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.823540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.374989 (E_RNA) where: Base-Base interactions energy: -402.259 where: short stacking energy: -150.885 Base-Backbone interact. energy: -0.003 local terms energy: -147.112847 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -49.021 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: 1 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -486.673267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.673267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.086897 (E_RNA) where: Base-Base interactions energy: -371.449 where: short stacking energy: -134.677 Base-Backbone interact. energy: 2.855 local terms energy: -124.492833 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -37.092 Dist. restrs. and SS energy: 6.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -600.798506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.798506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.928241 (E_RNA) where: Base-Base interactions energy: -440.270 where: short stacking energy: -170.106 Base-Backbone interact. energy: -0.001 local terms energy: -160.658090 where: bonds (distance) C4'-P energy: -31.209 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -49.011 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: 4 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -603.962098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.962098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.101949 (E_RNA) where: Base-Base interactions energy: -443.855 where: short stacking energy: -170.830 Base-Backbone interact. energy: -0.001 local terms energy: -160.246628 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -51.144 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -593.312718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.312718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.408440 (E_RNA) where: Base-Base interactions energy: -436.804 where: short stacking energy: -168.825 Base-Backbone interact. energy: -0.001 local terms energy: -156.603857 where: bonds (distance) C4'-P energy: -28.394 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -582.291224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.291224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.964326 (E_RNA) where: Base-Base interactions energy: -428.409 where: short stacking energy: -166.309 Base-Backbone interact. energy: -0.001 local terms energy: -154.554787 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -52.016 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: 5, replica: 10 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -580.461725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.461725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.837042 (E_RNA) where: Base-Base interactions energy: -423.511 where: short stacking energy: -160.598 Base-Backbone interact. energy: -0.798 local terms energy: -156.528322 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -31.959 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -47.932 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: 6, replica: 8 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -583.475487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.475487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.171222 (E_RNA) where: Base-Base interactions energy: -426.886 where: short stacking energy: -166.123 Base-Backbone interact. energy: -0.282 local terms energy: -157.003257 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -48.109 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -542.940380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.940380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.500511 (E_RNA) where: Base-Base interactions energy: -408.367 where: short stacking energy: -151.240 Base-Backbone interact. energy: -0.853 local terms energy: -134.280272 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -42.708 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: 9 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -554.654268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.654268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.954362 (E_RNA) where: Base-Base interactions energy: -410.707 where: short stacking energy: -156.045 Base-Backbone interact. energy: -0.003 local terms energy: -144.558941 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -551.147828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.147828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.726948 (E_RNA) where: Base-Base interactions energy: -398.301 where: short stacking energy: -148.565 Base-Backbone interact. energy: -0.002 local terms energy: -155.061667 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -47.993 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.638 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -493.319716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.319716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.437178 (E_RNA) where: Base-Base interactions energy: -363.829 where: short stacking energy: -138.967 Base-Backbone interact. energy: -1.101 local terms energy: -129.506755 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -38.367 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -603.896255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.896255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.017369 (E_RNA) where: Base-Base interactions energy: -442.283 where: short stacking energy: -174.889 Base-Backbone interact. energy: -0.577 local terms energy: -161.158102 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -51.181 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: 4 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -600.267426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.267426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.681641 (E_RNA) where: Base-Base interactions energy: -439.960 where: short stacking energy: -167.966 Base-Backbone interact. energy: -0.576 local terms energy: -160.145140 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -50.954 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: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -595.476394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.476394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.771618 (E_RNA) where: Base-Base interactions energy: -428.995 where: short stacking energy: -166.706 Base-Backbone interact. energy: -0.002 local terms energy: -166.774487 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -51.312 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: 3 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -591.086734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.086734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.414829 (E_RNA) where: Base-Base interactions energy: -427.708 where: short stacking energy: -169.414 Base-Backbone interact. energy: -0.001 local terms energy: -163.705314 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -52.269 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: 10 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -582.208704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.208704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.572679 (E_RNA) where: Base-Base interactions energy: -430.167 where: short stacking energy: -165.844 Base-Backbone interact. energy: -0.001 local terms energy: -152.404553 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -50.400 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: 8 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -567.581980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.581980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.464733 (E_RNA) where: Base-Base interactions energy: -414.096 where: short stacking energy: -158.374 Base-Backbone interact. energy: -0.001 local terms energy: -154.368313 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -29.239 tors. eta vs tors. theta energy: -44.964 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: 7, replica: 9 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -557.020838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.020838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.378256 (E_RNA) where: Base-Base interactions energy: -400.164 where: short stacking energy: -151.116 Base-Backbone interact. energy: -0.157 local terms energy: -157.542928 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -31.800 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -47.224 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -537.010691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.010691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.246144 (E_RNA) where: Base-Base interactions energy: -397.118 where: short stacking energy: -150.327 Base-Backbone interact. energy: 0.622 local terms energy: -140.750186 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -43.620 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: 9, replica: 2 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -545.771682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.771682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.242060 (E_RNA) where: Base-Base interactions energy: -414.451 where: short stacking energy: -158.798 Base-Backbone interact. energy: -0.001 local terms energy: -132.625053 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -46.510 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -485.089028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.089028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.568590 (E_RNA) where: Base-Base interactions energy: -367.090 where: short stacking energy: -137.106 Base-Backbone interact. energy: -0.779 local terms energy: -119.699983 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -16.007 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -36.441 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -602.522442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.522442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.610474 (E_RNA) where: Base-Base interactions energy: -446.327 where: short stacking energy: -168.798 Base-Backbone interact. energy: -0.002 local terms energy: -156.281232 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -49.745 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: 6 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -598.079572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.079572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.226333 (E_RNA) where: Base-Base interactions energy: -428.758 where: short stacking energy: -159.818 Base-Backbone interact. energy: -0.011 local terms energy: -169.457030 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -33.126 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -590.033807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.033807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.203686 (E_RNA) where: Base-Base interactions energy: -422.575 where: short stacking energy: -168.802 Base-Backbone interact. energy: -0.132 local terms energy: -167.496643 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -50.379 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -586.653322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.653322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.821210 (E_RNA) where: Base-Base interactions energy: -424.093 where: short stacking energy: -164.804 Base-Backbone interact. energy: -0.003 local terms energy: -162.725699 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -50.588 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -597.567922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.567922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.815671 (E_RNA) where: Base-Base interactions energy: -431.798 where: short stacking energy: -167.154 Base-Backbone interact. energy: -0.006 local terms energy: -166.011562 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -51.050 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: 6, replica: 9 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -573.752631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.752631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.153706 (E_RNA) where: Base-Base interactions energy: -419.720 where: short stacking energy: -167.402 Base-Backbone interact. energy: -0.001 local terms energy: -154.674005 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -47.028 Dist. restrs. and SS energy: 0.401 (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: 8 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -557.214297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.214297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.778839 (E_RNA) where: Base-Base interactions energy: -413.826 where: short stacking energy: -161.199 Base-Backbone interact. energy: -0.012 local terms energy: -143.941526 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -46.043 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -552.576673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.576673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.960393 (E_RNA) where: Base-Base interactions energy: -414.568 where: short stacking energy: -152.964 Base-Backbone interact. energy: -0.575 local terms energy: -137.817171 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -45.793 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: 9, replica: 5 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -537.377573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.377573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.022797 (E_RNA) where: Base-Base interactions energy: -399.556 where: short stacking energy: -149.677 Base-Backbone interact. energy: -0.190 local terms energy: -138.681935 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -44.002 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -478.091493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.091493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.718382 (E_RNA) where: Base-Base interactions energy: -357.760 where: short stacking energy: -131.160 Base-Backbone interact. energy: 3.103 local terms energy: -128.061845 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -39.199 Dist. restrs. and SS energy: 4.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -614.789019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.789019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.198136 (E_RNA) where: Base-Base interactions energy: -443.657 where: short stacking energy: -172.775 Base-Backbone interact. energy: -0.001 local terms energy: -171.539423 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -33.538 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -52.134 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -597.244430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.244430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.323612 (E_RNA) where: Base-Base interactions energy: -439.678 where: short stacking energy: -172.347 Base-Backbone interact. energy: -0.053 local terms energy: -157.592614 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -48.983 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: 430 Temperature: 1.000000 Total energy: -585.924695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.924695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.956309 (E_RNA) where: Base-Base interactions energy: -426.860 where: short stacking energy: -164.468 Base-Backbone interact. energy: -0.009 local terms energy: -160.087543 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -51.159 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -581.190466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.190466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.742004 (E_RNA) where: Base-Base interactions energy: -433.312 where: short stacking energy: -166.586 Base-Backbone interact. energy: -0.001 local terms energy: -148.429240 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -572.558528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.558528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.425527 (E_RNA) where: Base-Base interactions energy: -416.526 where: short stacking energy: -160.640 Base-Backbone interact. energy: -0.002 local terms energy: -156.897647 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -49.019 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: 6, replica: 3 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -569.803439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.803439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.915001 (E_RNA) where: Base-Base interactions energy: -420.889 where: short stacking energy: -157.737 Base-Backbone interact. energy: -0.012 local terms energy: -149.014199 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -47.743 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: 7, replica: 2 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -545.398365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.398365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.048262 (E_RNA) where: Base-Base interactions energy: -398.683 where: short stacking energy: -155.191 Base-Backbone interact. energy: -0.001 local terms energy: -147.364460 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -47.237 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: 8 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -553.127955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.127955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.329001 (E_RNA) where: Base-Base interactions energy: -409.760 where: short stacking energy: -150.322 Base-Backbone interact. energy: -0.006 local terms energy: -143.562690 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -20.410 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -46.205 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: 9, replica: 5 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -537.327218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.327218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.508529 (E_RNA) where: Base-Base interactions energy: -401.637 where: short stacking energy: -144.125 Base-Backbone interact. energy: -0.277 local terms energy: -135.595247 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -43.897 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: 10, replica: 1 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -483.934544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.934544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.707152 (E_RNA) where: Base-Base interactions energy: -375.587 where: short stacking energy: -138.592 Base-Backbone interact. energy: 2.284 local terms energy: -116.403502 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -37.494 Dist. restrs. and SS energy: 5.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -606.111344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.111344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.526877 (E_RNA) where: Base-Base interactions energy: -438.201 where: short stacking energy: -171.012 Base-Backbone interact. energy: -0.014 local terms energy: -168.312374 where: bonds (distance) C4'-P energy: -29.975 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -48.950 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: 2, replica: 10 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -594.252914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.252914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.557326 (E_RNA) where: Base-Base interactions energy: -437.630 where: short stacking energy: -166.705 Base-Backbone interact. energy: -0.001 local terms energy: -156.926148 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -52.065 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -591.935801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.935801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.053475 (E_RNA) where: Base-Base interactions energy: -426.824 where: short stacking energy: -160.215 Base-Backbone interact. energy: -0.006 local terms energy: -165.223076 where: bonds (distance) C4'-P energy: -30.384 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -26.830 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -585.606482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.606482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.872222 (E_RNA) where: Base-Base interactions energy: -436.481 where: short stacking energy: -168.478 Base-Backbone interact. energy: -0.041 local terms energy: -149.349947 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -48.288 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: 431 Temperature: 1.100000 Total energy: -578.111570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.111570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.386681 (E_RNA) where: Base-Base interactions energy: -426.309 where: short stacking energy: -161.743 Base-Backbone interact. energy: -0.014 local terms energy: -152.063402 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -48.578 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: 6, replica: 2 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -564.689056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.689056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.037211 (E_RNA) where: Base-Base interactions energy: -422.564 where: short stacking energy: -160.746 Base-Backbone interact. energy: -0.529 local terms energy: -141.943468 where: bonds (distance) C4'-P energy: -14.519 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -47.908 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: 3 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -547.773397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.773397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.010745 (E_RNA) where: Base-Base interactions energy: -415.893 where: short stacking energy: -160.259 Base-Backbone interact. energy: -0.129 local terms energy: -131.988900 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -44.313 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: 8, replica: 5 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -542.921504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.921504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.547437 (E_RNA) where: Base-Base interactions energy: -409.215 where: short stacking energy: -154.406 Base-Backbone interact. energy: -0.037 local terms energy: -134.295508 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -10.793 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -45.483 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: 431 Temperature: 1.300000 Total energy: -540.903506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.903506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.430387 (E_RNA) where: Base-Base interactions energy: -404.814 where: short stacking energy: -152.311 Base-Backbone interact. energy: -0.006 local terms energy: -137.609686 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -49.877 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: 10, replica: 1 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -495.534797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.534797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.932169 (E_RNA) where: Base-Base interactions energy: -371.773 where: short stacking energy: -140.327 Base-Backbone interact. energy: 1.979 local terms energy: -129.896304 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -37.392 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.758 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -603.422543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.422543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.813934 (E_RNA) where: Base-Base interactions energy: -439.281 where: short stacking energy: -171.585 Base-Backbone interact. energy: -0.042 local terms energy: -166.459078 where: bonds (distance) C4'-P energy: -31.590 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -51.103 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.968 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -603.291970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.291970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.365777 (E_RNA) where: Base-Base interactions energy: -432.923 where: short stacking energy: -172.122 Base-Backbone interact. energy: -0.045 local terms energy: -170.397884 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -36.122 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -51.469 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: 3, replica: 9 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -591.432757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.432757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.542677 (E_RNA) where: Base-Base interactions energy: -440.843 where: short stacking energy: -172.026 Base-Backbone interact. energy: -0.001 local terms energy: -151.188350 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -587.885495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.885495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.057311 (E_RNA) where: Base-Base interactions energy: -436.485 where: short stacking energy: -168.093 Base-Backbone interact. energy: -0.200 local terms energy: -151.371889 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -49.797 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: 4 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -582.637132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.637132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.832323 (E_RNA) where: Base-Base interactions energy: -429.802 where: short stacking energy: -166.821 Base-Backbone interact. energy: -0.001 local terms energy: -153.029154 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -50.497 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: 6, replica: 2 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -561.189401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.189401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.842960 (E_RNA) where: Base-Base interactions energy: -412.881 where: short stacking energy: -157.783 Base-Backbone interact. energy: -0.004 local terms energy: -148.957835 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -46.744 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: 7, replica: 3 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -556.971115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.971115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.804833 (E_RNA) where: Base-Base interactions energy: -409.275 where: short stacking energy: -155.583 Base-Backbone interact. energy: -0.007 local terms energy: -148.523254 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -48.794 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: 8, replica: 5 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -552.132203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.132203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.678324 (E_RNA) where: Base-Base interactions energy: -412.548 where: short stacking energy: -160.287 Base-Backbone interact. energy: -0.350 local terms energy: -139.780683 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -43.717 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: 9, replica: 8 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -527.733416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.733416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.308371 (E_RNA) where: Base-Base interactions energy: -385.536 where: short stacking energy: -141.852 Base-Backbone interact. energy: 2.826 local terms energy: -145.598235 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -46.148 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: 1 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -477.887509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.887509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.742364 (E_RNA) where: Base-Base interactions energy: -358.425 where: short stacking energy: -126.497 Base-Backbone interact. energy: 0.222 local terms energy: -124.590250 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -36.574 Dist. restrs. and SS energy: 2.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.051 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -600.605629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.605629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.900626 (E_RNA) where: Base-Base interactions energy: -443.726 where: short stacking energy: -172.313 Base-Backbone interact. energy: -0.001 local terms energy: -157.173367 where: bonds (distance) C4'-P energy: -28.253 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -46.621 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: 9 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -592.128952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.128952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.551074 (E_RNA) where: Base-Base interactions energy: -423.730 where: short stacking energy: -162.012 Base-Backbone interact. energy: -0.002 local terms energy: -168.819386 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -34.420 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -49.886 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: 3, replica: 10 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -590.517087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.517087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.909031 (E_RNA) where: Base-Base interactions energy: -431.554 where: short stacking energy: -165.799 Base-Backbone interact. energy: -0.001 local terms energy: -159.353824 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -32.360 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -50.663 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: 4, replica: 7 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -585.358257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.358257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.834390 (E_RNA) where: Base-Base interactions energy: -428.433 where: short stacking energy: -169.209 Base-Backbone interact. energy: -0.008 local terms energy: -157.393948 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -50.286 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: 433 Temperature: 1.100000 Total energy: -554.287726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.287726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.704792 (E_RNA) where: Base-Base interactions energy: -418.037 where: short stacking energy: -158.996 Base-Backbone interact. energy: -0.229 local terms energy: -136.438265 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -47.082 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -568.131190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.131190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.765113 (E_RNA) where: Base-Base interactions energy: -418.212 where: short stacking energy: -165.253 Base-Backbone interact. energy: -0.000 local terms energy: -150.553048 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -50.288 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: 2 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -569.231360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.231360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.392017 (E_RNA) where: Base-Base interactions energy: -418.597 where: short stacking energy: -156.512 Base-Backbone interact. energy: -0.200 local terms energy: -150.594840 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -48.136 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: 8, replica: 8 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -539.437684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.437684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.946483 (E_RNA) where: Base-Base interactions energy: -396.142 where: short stacking energy: -149.061 Base-Backbone interact. energy: -0.348 local terms energy: -143.456791 where: bonds (distance) C4'-P energy: -29.809 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -23.929 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -44.745 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -549.232368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.232368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.685756 (E_RNA) where: Base-Base interactions energy: -400.360 where: short stacking energy: -151.943 Base-Backbone interact. energy: -0.433 local terms energy: -148.892301 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -43.990 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: 10, replica: 1 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -469.380796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.380796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.794047 (E_RNA) where: Base-Base interactions energy: -339.423 where: short stacking energy: -121.574 Base-Backbone interact. energy: -1.591 local terms energy: -129.780203 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -32.239 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -606.112980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.112980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.372411 (E_RNA) where: Base-Base interactions energy: -442.758 where: short stacking energy: -172.534 Base-Backbone interact. energy: -0.204 local terms energy: -163.410304 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -595.324100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.324100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.703655 (E_RNA) where: Base-Base interactions energy: -442.678 where: short stacking energy: -168.912 Base-Backbone interact. energy: -0.001 local terms energy: -153.024285 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -588.236051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.236051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.512118 (E_RNA) where: Base-Base interactions energy: -434.065 where: short stacking energy: -161.929 Base-Backbone interact. energy: -0.004 local terms energy: -154.442916 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -51.345 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: 10 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -585.594337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.594337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.960015 (E_RNA) where: Base-Base interactions energy: -429.206 where: short stacking energy: -165.297 Base-Backbone interact. energy: -0.018 local terms energy: -156.736047 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -566.576838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.576838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.739451 (E_RNA) where: Base-Base interactions energy: -426.067 where: short stacking energy: -160.276 Base-Backbone interact. energy: -0.125 local terms energy: -140.547085 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -48.372 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: 6, replica: 3 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -572.752184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.752184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.814248 (E_RNA) where: Base-Base interactions energy: -424.026 where: short stacking energy: -160.361 Base-Backbone interact. energy: -0.004 local terms energy: -148.784400 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -45.392 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: 7, replica: 8 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -541.618719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.618719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.825504 (E_RNA) where: Base-Base interactions energy: -403.038 where: short stacking energy: -147.290 Base-Backbone interact. energy: -0.007 local terms energy: -138.780902 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -47.409 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -541.347338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.347338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.500802 (E_RNA) where: Base-Base interactions energy: -412.920 where: short stacking energy: -152.905 Base-Backbone interact. energy: -0.004 local terms energy: -128.576638 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -47.143 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: 9, replica: 5 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -542.960072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.960072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.592180 (E_RNA) where: Base-Base interactions energy: -402.775 where: short stacking energy: -153.939 Base-Backbone interact. energy: -0.171 local terms energy: -141.834718 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -47.809 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.189 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -476.214255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.214255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.324897 (E_RNA) where: Base-Base interactions energy: -363.510 where: short stacking energy: -132.846 Base-Backbone interact. energy: -1.061 local terms energy: -112.754147 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -18.704 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -33.908 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: 1, replica: 9 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -602.357265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.357265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.571746 (E_RNA) where: Base-Base interactions energy: -436.851 where: short stacking energy: -168.599 Base-Backbone interact. energy: -0.001 local terms energy: -165.720177 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -603.957119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.957119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.860402 (E_RNA) where: Base-Base interactions energy: -437.733 where: short stacking energy: -169.664 Base-Backbone interact. energy: -0.044 local terms energy: -167.083031 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -52.604 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: 3, replica: 6 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -591.161571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.161571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.507166 (E_RNA) where: Base-Base interactions energy: -430.159 where: short stacking energy: -163.157 Base-Backbone interact. energy: -0.001 local terms energy: -161.346865 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -28.676 tors. eta vs tors. theta energy: -50.401 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: 4 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -590.131441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.131441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.264297 (E_RNA) where: Base-Base interactions energy: -430.235 where: short stacking energy: -165.165 Base-Backbone interact. energy: -0.004 local terms energy: -160.024640 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -51.657 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: 5, replica: 10 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -589.429173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.429173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.669204 (E_RNA) where: Base-Base interactions energy: -431.723 where: short stacking energy: -163.647 Base-Backbone interact. energy: -0.001 local terms energy: -157.944928 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -33.740 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -48.958 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: 8 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -557.668395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.668395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.046699 (E_RNA) where: Base-Base interactions energy: -419.353 where: short stacking energy: -160.351 Base-Backbone interact. energy: -0.007 local terms energy: -138.686598 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -48.500 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: 7, replica: 3 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -562.956931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.956931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.363077 (E_RNA) where: Base-Base interactions energy: -411.313 where: short stacking energy: -156.988 Base-Backbone interact. energy: -0.616 local terms energy: -151.433849 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -49.984 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: 8, replica: 5 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -552.887633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.887633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.480579 (E_RNA) where: Base-Base interactions energy: -409.231 where: short stacking energy: -151.373 Base-Backbone interact. energy: -0.421 local terms energy: -143.829119 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -43.932 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: 2 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -536.456654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.456654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.201074 (E_RNA) where: Base-Base interactions energy: -395.317 where: short stacking energy: -158.695 Base-Backbone interact. energy: -0.040 local terms energy: -141.843180 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -33.049 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -41.538 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: 10, replica: 1 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -478.168490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.168490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.307293 (E_RNA) where: Base-Base interactions energy: -358.928 where: short stacking energy: -128.497 Base-Backbone interact. energy: 0.182 local terms energy: -121.561382 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -18.445 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -31.246 Dist. restrs. and SS energy: 2.139 (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: 9 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -602.335632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.335632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.476686 (E_RNA) where: Base-Base interactions energy: -439.663 where: short stacking energy: -173.900 Base-Backbone interact. energy: -0.001 local terms energy: -162.812860 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -49.826 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: 7 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -595.774182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.774182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.098662 (E_RNA) where: Base-Base interactions energy: -431.992 where: short stacking energy: -167.724 Base-Backbone interact. energy: -0.006 local terms energy: -164.100637 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -32.913 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -50.485 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: 4 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -597.132307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.132307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.273877 (E_RNA) where: Base-Base interactions energy: -433.353 where: short stacking energy: -168.691 Base-Backbone interact. energy: -0.123 local terms energy: -163.797197 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -50.027 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: 6 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -584.634137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.634137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.131154 (E_RNA) where: Base-Base interactions energy: -429.257 where: short stacking energy: -164.332 Base-Backbone interact. energy: -0.001 local terms energy: -155.873260 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -47.744 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: 10 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -593.728555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.728555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.948451 (E_RNA) where: Base-Base interactions energy: -427.777 where: short stacking energy: -165.845 Base-Backbone interact. energy: -0.178 local terms energy: -165.993503 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -49.992 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: 8 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -551.111527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.111527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.639393 (E_RNA) where: Base-Base interactions energy: -407.968 where: short stacking energy: -155.386 Base-Backbone interact. energy: -0.125 local terms energy: -143.546309 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -48.248 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: 7, replica: 5 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -548.629155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.629155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.209818 (E_RNA) where: Base-Base interactions energy: -403.538 where: short stacking energy: -156.076 Base-Backbone interact. energy: -0.094 local terms energy: -145.578245 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -47.535 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: 8, replica: 3 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -559.218213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.218213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.321134 (E_RNA) where: Base-Base interactions energy: -420.208 where: short stacking energy: -168.352 Base-Backbone interact. energy: -0.002 local terms energy: -139.111312 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -19.596 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -49.819 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: 9, replica: 2 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -544.335270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.335270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.654060 (E_RNA) where: Base-Base interactions energy: -408.573 where: short stacking energy: -158.061 Base-Backbone interact. energy: -0.001 local terms energy: -136.079508 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -48.212 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: 10, replica: 1 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -472.789838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.789838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.077776 (E_RNA) where: Base-Base interactions energy: -355.387 where: short stacking energy: -138.231 Base-Backbone interact. energy: -0.336 local terms energy: -123.515985 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -37.156 Dist. restrs. and SS energy: 6.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -606.677148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.677148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.699997 (E_RNA) where: Base-Base interactions energy: -445.192 where: short stacking energy: -168.775 Base-Backbone interact. energy: -0.001 local terms energy: -161.507385 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -51.892 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -602.379847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.379847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.865566 (E_RNA) where: Base-Base interactions energy: -439.393 where: short stacking energy: -171.182 Base-Backbone interact. energy: -0.005 local terms energy: -163.467628 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -593.108651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.108651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.638033 (E_RNA) where: Base-Base interactions energy: -431.843 where: short stacking energy: -170.141 Base-Backbone interact. energy: -0.157 local terms energy: -161.637515 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -50.050 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: 4, replica: 10 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -582.120324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.120324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.268206 (E_RNA) where: Base-Base interactions energy: -430.249 where: short stacking energy: -165.255 Base-Backbone interact. energy: -0.000 local terms energy: -152.018443 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -46.796 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: 5, replica: 6 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -590.212667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.212667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.449303 (E_RNA) where: Base-Base interactions energy: -427.946 where: short stacking energy: -162.127 Base-Backbone interact. energy: -0.002 local terms energy: -162.502229 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -51.379 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: 6, replica: 5 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -565.319945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.319945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.868666 (E_RNA) where: Base-Base interactions energy: -424.085 where: short stacking energy: -161.312 Base-Backbone interact. energy: -0.003 local terms energy: -142.185425 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -48.336 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -558.037902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.037902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.817494 (E_RNA) where: Base-Base interactions energy: -406.136 where: short stacking energy: -161.131 Base-Backbone interact. energy: -0.005 local terms energy: -152.677168 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -49.321 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: 8, replica: 3 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -565.840188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.840188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.819714 (E_RNA) where: Base-Base interactions energy: -414.531 where: short stacking energy: -165.184 Base-Backbone interact. energy: -0.413 local terms energy: -151.876426 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -51.370 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: 9, replica: 2 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -541.546467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.546467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.962344 (E_RNA) where: Base-Base interactions energy: -403.744 where: short stacking energy: -154.280 Base-Backbone interact. energy: -0.843 local terms energy: -137.375948 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -46.059 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: 10, replica: 1 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -462.920635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.920635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.492095 (E_RNA) where: Base-Base interactions energy: -338.373 where: short stacking energy: -130.694 Base-Backbone interact. energy: 0.072 local terms energy: -127.295526 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -38.176 Dist. restrs. and SS energy: 2.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -605.543983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.543983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.772183 (E_RNA) where: Base-Base interactions energy: -441.388 where: short stacking energy: -168.670 Base-Backbone interact. energy: -0.002 local terms energy: -164.382084 where: bonds (distance) C4'-P energy: -29.275 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -48.001 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: 4 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -590.656463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.656463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.971982 (E_RNA) where: Base-Base interactions energy: -426.402 where: short stacking energy: -161.783 Base-Backbone interact. energy: -0.009 local terms energy: -164.560364 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -32.967 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -49.601 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: 7 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -587.502144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.502144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.098822 (E_RNA) where: Base-Base interactions energy: -435.132 where: short stacking energy: -163.903 Base-Backbone interact. energy: 0.277 local terms energy: -153.244329 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -583.969840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.969840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.288462 (E_RNA) where: Base-Base interactions energy: -434.720 where: short stacking energy: -170.425 Base-Backbone interact. energy: -0.001 local terms energy: -149.567705 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -49.278 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: 5, replica: 5 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -558.331377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.331377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.545007 (E_RNA) where: Base-Base interactions energy: -417.408 where: short stacking energy: -159.679 Base-Backbone interact. energy: -0.180 local terms energy: -140.956168 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -21.057 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -46.444 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: 6 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -580.561529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.561529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.980222 (E_RNA) where: Base-Base interactions energy: -422.239 where: short stacking energy: -162.825 Base-Backbone interact. energy: -0.002 local terms energy: -158.739220 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -48.321 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: 7, replica: 8 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -563.468731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.468731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.096576 (E_RNA) where: Base-Base interactions energy: -423.299 where: short stacking energy: -165.483 Base-Backbone interact. energy: -0.294 local terms energy: -140.503534 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -19.737 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -49.968 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: 8, replica: 3 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -558.994573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.994573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.754190 (E_RNA) where: Base-Base interactions energy: -403.210 where: short stacking energy: -153.476 Base-Backbone interact. energy: -0.067 local terms energy: -156.476608 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -48.917 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: 9, replica: 2 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -538.918447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.918447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.760421 (E_RNA) where: Base-Base interactions energy: -403.651 where: short stacking energy: -153.434 Base-Backbone interact. energy: -0.057 local terms energy: -136.052903 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -9.418 tors. eta vs tors. theta energy: -48.100 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: 1 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -479.217013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.217013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.680696 (E_RNA) where: Base-Base interactions energy: -358.537 where: short stacking energy: -129.977 Base-Backbone interact. energy: -0.461 local terms energy: -126.347970 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -21.201 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -36.953 Dist. restrs. and SS energy: 4.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.666 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -602.387520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.387520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.592422 (E_RNA) where: Base-Base interactions energy: -442.329 where: short stacking energy: -175.028 Base-Backbone interact. energy: -0.000 local terms energy: -160.263440 where: bonds (distance) C4'-P energy: -30.870 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -50.668 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: 7 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -595.113758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.113758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.227912 (E_RNA) where: Base-Base interactions energy: -442.274 where: short stacking energy: -170.871 Base-Backbone interact. energy: -0.002 local terms energy: -152.952708 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -50.645 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -591.822337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.822337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.298571 (E_RNA) where: Base-Base interactions energy: -435.234 where: short stacking energy: -172.539 Base-Backbone interact. energy: -0.324 local terms energy: -158.047782 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -47.508 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.308 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -581.861380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.861380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.346684 (E_RNA) where: Base-Base interactions energy: -427.816 where: short stacking energy: -163.711 Base-Backbone interact. energy: -0.043 local terms energy: -154.487382 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -47.845 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: 5 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -567.195424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.195424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.574540 (E_RNA) where: Base-Base interactions energy: -413.471 where: short stacking energy: -158.219 Base-Backbone interact. energy: -0.031 local terms energy: -154.345345 where: bonds (distance) C4'-P energy: -32.172 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -47.557 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -567.471500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.471500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.070334 (E_RNA) where: Base-Base interactions energy: -410.905 where: short stacking energy: -160.020 Base-Backbone interact. energy: -0.136 local terms energy: -157.028455 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -48.485 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -567.090824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.090824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.537729 (E_RNA) where: Base-Base interactions energy: -413.273 where: short stacking energy: -159.561 Base-Backbone interact. energy: -0.363 local terms energy: -153.901922 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -49.809 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: 8, replica: 3 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -559.136263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.136263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.887813 (E_RNA) where: Base-Base interactions energy: -415.003 where: short stacking energy: -162.106 Base-Backbone interact. energy: -0.004 local terms energy: -144.880881 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -50.499 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -534.136789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.136789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.722977 (E_RNA) where: Base-Base interactions energy: -399.726 where: short stacking energy: -162.730 Base-Backbone interact. energy: -1.793 local terms energy: -133.203798 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -15.636 flat angles C4'-P-C4' energy: -21.807 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -47.314 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: 10, replica: 1 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -476.205385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.205385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.411909 (E_RNA) where: Base-Base interactions energy: -357.659 where: short stacking energy: -129.945 Base-Backbone interact. energy: 1.245 local terms energy: -123.986779 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -38.271 Dist. restrs. and SS energy: 3.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.989 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -611.464769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.464769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.784204 (E_RNA) where: Base-Base interactions energy: -444.111 where: short stacking energy: -173.286 Base-Backbone interact. energy: -0.043 local terms energy: -167.630633 where: bonds (distance) C4'-P energy: -30.773 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -49.509 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: 2, replica: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -590.811605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.811605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.122920 (E_RNA) where: Base-Base interactions energy: -427.620 where: short stacking energy: -161.024 Base-Backbone interact. energy: -0.001 local terms energy: -163.502380 where: bonds (distance) C4'-P energy: -31.797 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -49.024 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: 4 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -589.194559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.194559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.458246 (E_RNA) where: Base-Base interactions energy: -434.429 where: short stacking energy: -164.914 Base-Backbone interact. energy: -0.001 local terms energy: -155.292396 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -49.253 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -584.497094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.497094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.900097 (E_RNA) where: Base-Base interactions energy: -429.228 where: short stacking energy: -163.635 Base-Backbone interact. energy: -0.292 local terms energy: -155.380618 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -49.861 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: 440 Temperature: 1.100000 Total energy: -583.217271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.217271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.864894 (E_RNA) where: Base-Base interactions energy: -421.563 where: short stacking energy: -159.112 Base-Backbone interact. energy: -0.008 local terms energy: -162.293994 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -49.072 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: 440 Temperature: 1.150000 Total energy: -569.687075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.687075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.480096 (E_RNA) where: Base-Base interactions energy: -427.515 where: short stacking energy: -165.613 Base-Backbone interact. energy: -0.123 local terms energy: -142.842163 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -49.129 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: 7, replica: 3 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -566.824509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.824509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.270298 (E_RNA) where: Base-Base interactions energy: -414.667 where: short stacking energy: -152.911 Base-Backbone interact. energy: -0.002 local terms energy: -152.601817 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -48.061 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: 8, replica: 6 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -561.647339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.647339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.997018 (E_RNA) where: Base-Base interactions energy: -414.933 where: short stacking energy: -160.406 Base-Backbone interact. energy: -0.003 local terms energy: -147.061224 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -49.218 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: 2 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -532.664713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.664713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.232595 (E_RNA) where: Base-Base interactions energy: -395.622 where: short stacking energy: -152.720 Base-Backbone interact. energy: -0.002 local terms energy: -137.608584 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -47.187 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: 1 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -472.907427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.907427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.376947 (E_RNA) where: Base-Base interactions energy: -358.574 where: short stacking energy: -127.295 Base-Backbone interact. energy: -0.381 local terms energy: -118.025246 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -22.878 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -38.595 Dist. restrs. and SS energy: 3.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -605.219758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.219758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.487667 (E_RNA) where: Base-Base interactions energy: -444.013 where: short stacking energy: -177.557 Base-Backbone interact. energy: -0.125 local terms energy: -161.607182 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -605.195270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.195270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.451652 (E_RNA) where: Base-Base interactions energy: -436.463 where: short stacking energy: -171.637 Base-Backbone interact. energy: -0.000 local terms energy: -168.988408 where: bonds (distance) C4'-P energy: -31.151 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -49.564 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: 7 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -592.412149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.412149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.548198 (E_RNA) where: Base-Base interactions energy: -433.394 where: short stacking energy: -168.573 Base-Backbone interact. energy: -0.198 local terms energy: -158.956124 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -49.179 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: 8 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -583.836983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.836983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.085289 (E_RNA) where: Base-Base interactions energy: -429.631 where: short stacking energy: -162.728 Base-Backbone interact. energy: -0.026 local terms energy: -154.428627 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -50.073 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: 10 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -578.961359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.961359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.841616 (E_RNA) where: Base-Base interactions energy: -425.897 where: short stacking energy: -163.771 Base-Backbone interact. energy: -0.252 local terms energy: -153.692428 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -48.195 Dist. restrs. and SS energy: 0.880 (S_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: 441 Temperature: 1.150000 Total energy: -568.291837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.291837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.456779 (E_RNA) where: Base-Base interactions energy: -411.412 where: short stacking energy: -158.114 Base-Backbone interact. energy: -0.006 local terms energy: -157.039053 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -48.670 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: 7, replica: 3 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -566.612324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.612324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.327755 (E_RNA) where: Base-Base interactions energy: -416.663 where: short stacking energy: -159.159 Base-Backbone interact. energy: -0.027 local terms energy: -150.637499 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -540.715310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.715310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.211415 (E_RNA) where: Base-Base interactions energy: -403.593 where: short stacking energy: -156.980 Base-Backbone interact. energy: -0.003 local terms energy: -137.615370 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -47.541 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: 6 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -556.103207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.103207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.571765 (E_RNA) where: Base-Base interactions energy: -414.577 where: short stacking energy: -162.756 Base-Backbone interact. energy: -0.158 local terms energy: -141.836498 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -46.949 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: 10, replica: 1 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -489.785977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.785977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.925104 (E_RNA) where: Base-Base interactions energy: -365.876 where: short stacking energy: -133.766 Base-Backbone interact. energy: -1.426 local terms energy: -127.160165 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -40.473 Dist. restrs. and SS energy: 4.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -604.859386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.859386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.217915 (E_RNA) where: Base-Base interactions energy: -443.110 where: short stacking energy: -171.391 Base-Backbone interact. energy: -0.001 local terms energy: -162.171345 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.359 (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: 9 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -605.105799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.105799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.292210 (E_RNA) where: Base-Base interactions energy: -443.502 where: short stacking energy: -171.297 Base-Backbone interact. energy: -0.002 local terms energy: -161.788515 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -50.023 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: 7 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -586.736095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.736095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.297325 (E_RNA) where: Base-Base interactions energy: -429.625 where: short stacking energy: -167.718 Base-Backbone interact. energy: -0.005 local terms energy: -157.667553 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -51.224 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -585.542415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.542415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.972286 (E_RNA) where: Base-Base interactions energy: -432.896 where: short stacking energy: -166.026 Base-Backbone interact. energy: 0.194 local terms energy: -153.270630 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -49.041 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: 5 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -570.844948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.844948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.958244 (E_RNA) where: Base-Base interactions energy: -427.265 where: short stacking energy: -162.224 Base-Backbone interact. energy: -0.001 local terms energy: -143.692293 where: bonds (distance) C4'-P energy: -17.682 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -47.220 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -567.844180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.844180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.509589 (E_RNA) where: Base-Base interactions energy: -417.329 where: short stacking energy: -159.937 Base-Backbone interact. energy: -0.004 local terms energy: -151.177307 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -47.586 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: 2 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -551.314543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.314543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.668027 (E_RNA) where: Base-Base interactions energy: -413.336 where: short stacking energy: -156.882 Base-Backbone interact. energy: -0.047 local terms energy: -138.285386 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -16.048 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -43.312 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: 8, replica: 3 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -550.073720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.073720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.486400 (E_RNA) where: Base-Base interactions energy: -416.975 where: short stacking energy: -163.710 Base-Backbone interact. energy: -0.007 local terms energy: -133.504860 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -47.108 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: 6 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -547.928159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.928159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.308917 (E_RNA) where: Base-Base interactions energy: -403.976 where: short stacking energy: -154.030 Base-Backbone interact. energy: -0.002 local terms energy: -144.330983 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -48.564 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: 10, replica: 1 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -493.433560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.433560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.503290 (E_RNA) where: Base-Base interactions energy: -366.617 where: short stacking energy: -139.406 Base-Backbone interact. energy: 5.751 local terms energy: -136.979194 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -35.279 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.342 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -603.065861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.065861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.405403 (E_RNA) where: Base-Base interactions energy: -438.442 where: short stacking energy: -173.529 Base-Backbone interact. energy: 0.106 local terms energy: -165.127364 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -27.924 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -609.158122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.158122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.559648 (E_RNA) where: Base-Base interactions energy: -442.611 where: short stacking energy: -176.431 Base-Backbone interact. energy: -0.000 local terms energy: -166.948699 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -31.170 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -51.897 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -584.054571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.054571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.679189 (E_RNA) where: Base-Base interactions energy: -427.905 where: short stacking energy: -161.347 Base-Backbone interact. energy: -0.040 local terms energy: -156.734573 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -584.560306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.560306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.959414 (E_RNA) where: Base-Base interactions energy: -434.595 where: short stacking energy: -168.699 Base-Backbone interact. energy: -0.002 local terms energy: -150.362093 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -51.174 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -571.250395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.250395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.381081 (E_RNA) where: Base-Base interactions energy: -427.087 where: short stacking energy: -158.299 Base-Backbone interact. energy: -0.003 local terms energy: -144.290986 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -48.645 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -554.780867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.780867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.963960 (E_RNA) where: Base-Base interactions energy: -409.796 where: short stacking energy: -148.371 Base-Backbone interact. energy: -0.030 local terms energy: -145.137868 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -40.482 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: 7, replica: 10 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -564.318156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.318156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.875842 (E_RNA) where: Base-Base interactions energy: -411.479 where: short stacking energy: -155.497 Base-Backbone interact. energy: -0.031 local terms energy: -153.365608 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -49.488 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: 6 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -546.646561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.646561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.956537 (E_RNA) where: Base-Base interactions energy: -410.308 where: short stacking energy: -156.919 Base-Backbone interact. energy: -0.043 local terms energy: -136.605247 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -47.193 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: 3 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -558.882285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.882285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.384737 (E_RNA) where: Base-Base interactions energy: -406.852 where: short stacking energy: -156.464 Base-Backbone interact. energy: -0.001 local terms energy: -152.531598 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -49.120 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: 10, replica: 1 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -490.018359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.018359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.113038 (E_RNA) where: Base-Base interactions energy: -367.037 where: short stacking energy: -138.694 Base-Backbone interact. energy: -0.089 local terms energy: -125.987388 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -20.075 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -36.588 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: 1, replica: 4 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -603.169988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.169988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.433795 (E_RNA) where: Base-Base interactions energy: -441.217 where: short stacking energy: -167.651 Base-Backbone interact. energy: -0.004 local terms energy: -164.068626 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -28.035 tors. eta vs tors. theta energy: -50.934 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.856 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -596.887263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.887263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.259200 (E_RNA) where: Base-Base interactions energy: -435.491 where: short stacking energy: -171.412 Base-Backbone interact. energy: -0.002 local terms energy: -161.765933 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -48.913 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: 444 Temperature: 1.000000 Total energy: -584.909573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.909573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.172482 (E_RNA) where: Base-Base interactions energy: -431.139 where: short stacking energy: -167.167 Base-Backbone interact. energy: -0.303 local terms energy: -153.730465 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -49.960 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -587.673064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.673064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.583580 (E_RNA) where: Base-Base interactions energy: -431.759 where: short stacking energy: -169.885 Base-Backbone interact. energy: -0.046 local terms energy: -156.778416 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -50.682 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: 444 Temperature: 1.100000 Total energy: -577.878762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.878762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.313310 (E_RNA) where: Base-Base interactions energy: -414.808 where: short stacking energy: -158.730 Base-Backbone interact. energy: -0.000 local terms energy: -163.504546 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -33.458 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -547.196017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.196017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.757766 (E_RNA) where: Base-Base interactions energy: -408.078 where: short stacking energy: -152.225 Base-Backbone interact. energy: -0.001 local terms energy: -139.678500 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -46.513 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: 10 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -567.508352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.508352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.791768 (E_RNA) where: Base-Base interactions energy: -414.371 where: short stacking energy: -160.802 Base-Backbone interact. energy: -0.281 local terms energy: -153.140465 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -50.607 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: 8, replica: 6 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -563.447258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.447258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.762786 (E_RNA) where: Base-Base interactions energy: -417.016 where: short stacking energy: -165.185 Base-Backbone interact. energy: -0.001 local terms energy: -146.754118 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -45.941 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -553.669292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.669292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.969046 (E_RNA) where: Base-Base interactions energy: -408.219 where: short stacking energy: -153.587 Base-Backbone interact. energy: -0.013 local terms energy: -146.736776 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -21.908 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -51.673 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: 10, replica: 1 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -488.850587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.850587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.265555 (E_RNA) where: Base-Base interactions energy: -367.894 where: short stacking energy: -133.205 Base-Backbone interact. energy: 0.106 local terms energy: -123.478262 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -14.389 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -40.364 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: 1, replica: 4 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -609.579290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.579290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.615923 (E_RNA) where: Base-Base interactions energy: -447.071 where: short stacking energy: -167.304 Base-Backbone interact. energy: -0.002 local terms energy: -163.201768 where: bonds (distance) C4'-P energy: -29.632 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -50.441 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -596.692603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.692603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.777742 (E_RNA) where: Base-Base interactions energy: -438.012 where: short stacking energy: -170.704 Base-Backbone interact. energy: -0.004 local terms energy: -158.761679 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -51.341 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: 3, replica: 9 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -589.282540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.282540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.664010 (E_RNA) where: Base-Base interactions energy: -431.574 where: short stacking energy: -167.270 Base-Backbone interact. energy: -0.003 local terms energy: -158.086891 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -51.012 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: 8 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -578.441790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.441790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.574939 (E_RNA) where: Base-Base interactions energy: -424.975 where: short stacking energy: -161.922 Base-Backbone interact. energy: -0.083 local terms energy: -153.517228 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -49.788 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: 5, replica: 5 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -576.232385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.232385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.431265 (E_RNA) where: Base-Base interactions energy: -424.475 where: short stacking energy: -161.389 Base-Backbone interact. energy: -0.002 local terms energy: -152.210700 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -47.760 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -576.564838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.564838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.765679 (E_RNA) where: Base-Base interactions energy: -423.987 where: short stacking energy: -163.784 Base-Backbone interact. energy: -0.001 local terms energy: -152.777627 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -51.140 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: 7, replica: 2 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -548.484596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.484596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.055135 (E_RNA) where: Base-Base interactions energy: -415.242 where: short stacking energy: -159.756 Base-Backbone interact. energy: -0.003 local terms energy: -133.810455 where: bonds (distance) C4'-P energy: -13.987 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -42.378 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: 6 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -551.226480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.226480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.476311 (E_RNA) where: Base-Base interactions energy: -414.636 where: short stacking energy: -158.975 Base-Backbone interact. energy: -0.002 local terms energy: -137.258556 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -558.712775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.712775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.116558 (E_RNA) where: Base-Base interactions energy: -409.946 where: short stacking energy: -160.258 Base-Backbone interact. energy: -0.001 local terms energy: -149.169430 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -47.392 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: 10, replica: 1 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -477.629723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.629723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.356056 (E_RNA) where: Base-Base interactions energy: -355.612 where: short stacking energy: -140.321 Base-Backbone interact. energy: 1.022 local terms energy: -126.766380 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -18.552 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -39.403 Dist. restrs. and SS energy: 3.726 (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: 4 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -610.515337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.515337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.515337 (E_RNA) where: Base-Base interactions energy: -439.271 where: short stacking energy: -170.223 Base-Backbone interact. energy: -0.239 local terms energy: -171.581077 where: bonds (distance) C4'-P energy: -32.613 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: -50.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -594.118965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.118965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.382335 (E_RNA) where: Base-Base interactions energy: -438.903 where: short stacking energy: -166.829 Base-Backbone interact. energy: -0.000 local terms energy: -155.689835 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -591.638486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.638486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.736014 (E_RNA) where: Base-Base interactions energy: -441.056 where: short stacking energy: -165.017 Base-Backbone interact. energy: -0.123 local terms energy: -150.557200 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -49.080 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: 8 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -577.705457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.705457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.102721 (E_RNA) where: Base-Base interactions energy: -428.232 where: short stacking energy: -161.130 Base-Backbone interact. energy: -0.242 local terms energy: -149.628149 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -50.013 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: 5, replica: 10 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -574.122855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.122855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.384117 (E_RNA) where: Base-Base interactions energy: -419.834 where: short stacking energy: -160.951 Base-Backbone interact. energy: -0.001 local terms energy: -154.549516 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -48.896 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: 6, replica: 5 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -569.098291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.098291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.570290 (E_RNA) where: Base-Base interactions energy: -430.103 where: short stacking energy: -171.052 Base-Backbone interact. energy: -0.292 local terms energy: -139.193646 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -568.643929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.643929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.990051 (E_RNA) where: Base-Base interactions energy: -421.092 where: short stacking energy: -153.961 Base-Backbone interact. energy: -0.001 local terms energy: -147.897432 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -48.357 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: 8, replica: 2 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -540.927380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.927380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.208557 (E_RNA) where: Base-Base interactions energy: -411.726 where: short stacking energy: -153.069 Base-Backbone interact. energy: -0.005 local terms energy: -129.476847 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -14.984 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -47.888 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: 9, replica: 3 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -546.268978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.268978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.522559 (E_RNA) where: Base-Base interactions energy: -408.161 where: short stacking energy: -154.582 Base-Backbone interact. energy: -0.156 local terms energy: -138.205352 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -44.614 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: 10, replica: 1 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -473.151704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.151704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.853678 (E_RNA) where: Base-Base interactions energy: -363.713 where: short stacking energy: -134.627 Base-Backbone interact. energy: -0.126 local terms energy: -112.377027 where: bonds (distance) C4'-P energy: -11.802 bonds (distance) P-C4' energy: -17.623 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -37.857 Dist. restrs. and SS energy: 2.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -603.326367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.326367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.501995 (E_RNA) where: Base-Base interactions energy: -441.094 where: short stacking energy: -173.358 Base-Backbone interact. energy: -0.212 local terms energy: -163.362467 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -49.004 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.166 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -598.000480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.000480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.292348 (E_RNA) where: Base-Base interactions energy: -429.391 where: short stacking energy: -164.877 Base-Backbone interact. energy: -0.217 local terms energy: -169.794517 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -31.941 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -28.257 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -580.323274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.323274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.688539 (E_RNA) where: Base-Base interactions energy: -423.942 where: short stacking energy: -163.875 Base-Backbone interact. energy: -0.158 local terms energy: -156.588600 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -48.737 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -585.901405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.901405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.480402 (E_RNA) where: Base-Base interactions energy: -426.937 where: short stacking energy: -165.262 Base-Backbone interact. energy: -0.000 local terms energy: -159.543139 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -49.820 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: 5, replica: 8 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -569.917658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.917658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.198137 (E_RNA) where: Base-Base interactions energy: -413.023 where: short stacking energy: -160.343 Base-Backbone interact. energy: -0.046 local terms energy: -157.129124 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -47.187 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: 6, replica: 6 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -581.363458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.363458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.586339 (E_RNA) where: Base-Base interactions energy: -426.453 where: short stacking energy: -168.028 Base-Backbone interact. energy: -0.002 local terms energy: -155.131206 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -566.382772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.382772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.225455 (E_RNA) where: Base-Base interactions energy: -417.201 where: short stacking energy: -164.628 Base-Backbone interact. energy: -0.001 local terms energy: -150.023462 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -50.027 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: 8, replica: 2 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -546.938127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.938127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.533639 (E_RNA) where: Base-Base interactions energy: -399.354 where: short stacking energy: -156.777 Base-Backbone interact. energy: -0.003 local terms energy: -148.176960 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -50.045 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: 9, replica: 3 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -555.876149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.876149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.674743 (E_RNA) where: Base-Base interactions energy: -420.119 where: short stacking energy: -162.349 Base-Backbone interact. energy: -0.004 local terms energy: -136.552352 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -49.139 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: 10, replica: 1 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -481.661363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.661363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.549800 (E_RNA) where: Base-Base interactions energy: -352.332 where: short stacking energy: -128.285 Base-Backbone interact. energy: -0.564 local terms energy: -131.652997 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -19.524 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -38.651 Dist. restrs. and SS energy: 2.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -610.447906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.447906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.750765 (E_RNA) where: Base-Base interactions energy: -440.251 where: short stacking energy: -171.698 Base-Backbone interact. energy: -0.239 local terms energy: -170.260324 where: bonds (distance) C4'-P energy: -31.558 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -35.555 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -49.121 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: 4 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -599.476491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.476491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.890488 (E_RNA) where: Base-Base interactions energy: -435.884 where: short stacking energy: -172.217 Base-Backbone interact. energy: -0.000 local terms energy: -164.005725 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -27.963 tors. eta vs tors. theta energy: -51.743 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: 10 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -595.479708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.479708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.604596 (E_RNA) where: Base-Base interactions energy: -431.988 where: short stacking energy: -165.194 Base-Backbone interact. energy: -0.001 local terms energy: -163.615762 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -48.100 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: 448 Temperature: 1.050000 Total energy: -576.571139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.571139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.724166 (E_RNA) where: Base-Base interactions energy: -420.037 where: short stacking energy: -160.167 Base-Backbone interact. energy: -0.092 local terms energy: -156.595434 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -47.970 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -582.308339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.308339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.497319 (E_RNA) where: Base-Base interactions energy: -430.541 where: short stacking energy: -163.415 Base-Backbone interact. energy: -0.002 local terms energy: -151.954575 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -48.796 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -573.607436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.607436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.176507 (E_RNA) where: Base-Base interactions energy: -420.122 where: short stacking energy: -162.370 Base-Backbone interact. energy: -0.137 local terms energy: -153.917656 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -47.596 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: 5 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -587.232018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.232018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.412507 (E_RNA) where: Base-Base interactions energy: -420.406 where: short stacking energy: -164.475 Base-Backbone interact. energy: -0.019 local terms energy: -166.987404 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -52.023 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: 8, replica: 2 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -541.000627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.000627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.878145 (E_RNA) where: Base-Base interactions energy: -392.817 where: short stacking energy: -148.595 Base-Backbone interact. energy: -0.001 local terms energy: -149.060390 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -45.985 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: 9, replica: 3 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -550.337483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.337483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.446199 (E_RNA) where: Base-Base interactions energy: -415.276 where: short stacking energy: -155.755 Base-Backbone interact. energy: -0.009 local terms energy: -135.160408 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -12.798 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -500.185280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.185280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.974018 (E_RNA) where: Base-Base interactions energy: -381.014 where: short stacking energy: -143.504 Base-Backbone interact. energy: 1.103 local terms energy: -123.181125 where: bonds (distance) C4'-P energy: -9.036 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -39.454 Dist. restrs. and SS energy: 2.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -601.150194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.150194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.523344 (E_RNA) where: Base-Base interactions energy: -439.795 where: short stacking energy: -168.563 Base-Backbone interact. energy: -0.471 local terms energy: -161.256618 where: bonds (distance) C4'-P energy: -32.557 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -28.053 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -598.903680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.903680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.976396 (E_RNA) where: Base-Base interactions energy: -434.521 where: short stacking energy: -164.508 Base-Backbone interact. energy: -0.000 local terms energy: -164.454743 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -33.106 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -48.945 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: 3, replica: 10 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -594.604238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.604238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.890889 (E_RNA) where: Base-Base interactions energy: -440.134 where: short stacking energy: -170.956 Base-Backbone interact. energy: -0.043 local terms energy: -154.713851 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -48.070 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: 449 Temperature: 1.050000 Total energy: -586.034583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.034583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.464727 (E_RNA) where: Base-Base interactions energy: -427.870 where: short stacking energy: -166.828 Base-Backbone interact. energy: -0.003 local terms energy: -158.591321 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -34.471 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -49.070 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: 9 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -573.744900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.744900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.173760 (E_RNA) where: Base-Base interactions energy: -414.868 where: short stacking energy: -157.836 Base-Backbone interact. energy: -0.003 local terms energy: -159.303475 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -31.882 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -579.977734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.977734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.307873 (E_RNA) where: Base-Base interactions energy: -422.807 where: short stacking energy: -162.428 Base-Backbone interact. energy: -0.001 local terms energy: -157.499624 where: bonds (distance) C4'-P energy: -30.984 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -51.028 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: 7, replica: 8 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -557.544011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.544011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.266919 (E_RNA) where: Base-Base interactions energy: -401.167 where: short stacking energy: -156.197 Base-Backbone interact. energy: -0.304 local terms energy: -156.796125 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -47.448 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: 8, replica: 3 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -565.680780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.680780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.665463 (E_RNA) where: Base-Base interactions energy: -409.502 where: short stacking energy: -153.894 Base-Backbone interact. energy: -0.003 local terms energy: -157.160988 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -49.871 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: 9, replica: 2 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -552.635574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.635574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.149505 (E_RNA) where: Base-Base interactions energy: -411.224 where: short stacking energy: -152.967 Base-Backbone interact. energy: -0.005 local terms energy: -141.921088 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -48.656 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: 10, replica: 1 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -497.659161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.659161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.261938 (E_RNA) where: Base-Base interactions energy: -362.724 where: short stacking energy: -131.362 Base-Backbone interact. energy: -0.203 local terms energy: -137.335413 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -37.710 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: 1, replica: 7 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -605.040365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.040365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.407540 (E_RNA) where: Base-Base interactions energy: -439.393 where: short stacking energy: -174.054 Base-Backbone interact. energy: -0.165 local terms energy: -165.849805 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -34.541 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -51.497 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: 4 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -597.268214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.268214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.766761 (E_RNA) where: Base-Base interactions energy: -441.999 where: short stacking energy: -172.052 Base-Backbone interact. energy: -0.002 local terms energy: -155.765343 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -49.243 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: 6 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -588.981987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.981987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.193622 (E_RNA) where: Base-Base interactions energy: -432.111 where: short stacking energy: -168.043 Base-Backbone interact. energy: -0.005 local terms energy: -157.077706 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -49.450 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: 4, replica: 10 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -582.115949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.115949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.382127 (E_RNA) where: Base-Base interactions energy: -430.053 where: short stacking energy: -167.890 Base-Backbone interact. energy: -0.007 local terms energy: -152.321966 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -50.534 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: 5 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -581.023086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.023086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.741635 (E_RNA) where: Base-Base interactions energy: -423.713 where: short stacking energy: -166.736 Base-Backbone interact. energy: -0.197 local terms energy: -157.831411 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -50.750 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: 6, replica: 9 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -569.116976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.116976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.448569 (E_RNA) where: Base-Base interactions energy: -429.084 where: short stacking energy: -162.970 Base-Backbone interact. energy: -0.001 local terms energy: -140.363123 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -50.145 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: 7, replica: 3 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -560.788826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.788826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.143470 (E_RNA) where: Base-Base interactions energy: -415.733 where: short stacking energy: -160.534 Base-Backbone interact. energy: -0.002 local terms energy: -145.408540 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -47.186 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -553.407934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.407934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.072870 (E_RNA) where: Base-Base interactions energy: -413.907 where: short stacking energy: -157.733 Base-Backbone interact. energy: -0.006 local terms energy: -140.159962 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -48.116 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: 9, replica: 1 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -503.776389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.776389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.696711 (E_RNA) where: Base-Base interactions energy: -382.940 where: short stacking energy: -146.079 Base-Backbone interact. energy: 0.306 local terms energy: -126.583263 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -39.472 Dist. restrs. and SS energy: 2.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.521 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -544.641986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.641986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.595004 (E_RNA) where: Base-Base interactions energy: -395.288 where: short stacking energy: -149.690 Base-Backbone interact. energy: -0.005 local terms energy: -150.302207 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -47.654 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: 1, replica: 7 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -604.967631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.967631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.330844 (E_RNA) where: Base-Base interactions energy: -443.289 where: short stacking energy: -168.121 Base-Backbone interact. energy: -0.007 local terms energy: -162.034759 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -596.119375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.119375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.254233 (E_RNA) where: Base-Base interactions energy: -436.206 where: short stacking energy: -166.983 Base-Backbone interact. energy: -0.004 local terms energy: -160.044188 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -48.994 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -592.366471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.366471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.733381 (E_RNA) where: Base-Base interactions energy: -434.352 where: short stacking energy: -168.647 Base-Backbone interact. energy: -0.003 local terms energy: -158.809331 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -17.976 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -52.070 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -585.870434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.870434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.088378 (E_RNA) where: Base-Base interactions energy: -436.842 where: short stacking energy: -171.636 Base-Backbone interact. energy: -0.005 local terms energy: -149.241545 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -50.861 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: 10 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -574.023182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.023182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.315892 (E_RNA) where: Base-Base interactions energy: -421.253 where: short stacking energy: -157.692 Base-Backbone interact. energy: -0.001 local terms energy: -153.061689 where: bonds (distance) C4'-P energy: -32.011 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -47.914 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -565.835586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.835586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.395457 (E_RNA) where: Base-Base interactions energy: -424.375 where: short stacking energy: -166.630 Base-Backbone interact. energy: -0.001 local terms energy: -142.108932 where: bonds (distance) C4'-P energy: -16.201 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -46.980 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -564.848932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.848932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.604946 (E_RNA) where: Base-Base interactions energy: -409.052 where: short stacking energy: -160.113 Base-Backbone interact. energy: -0.003 local terms energy: -156.549615 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -47.814 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -531.930218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.930218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.372222 (E_RNA) where: Base-Base interactions energy: -403.977 where: short stacking energy: -160.677 Base-Backbone interact. energy: -0.061 local terms energy: -128.334345 where: bonds (distance) C4'-P energy: -14.994 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -44.914 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: 9, replica: 1 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -501.997524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.997524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.731950 (E_RNA) where: Base-Base interactions energy: -379.496 where: short stacking energy: -145.866 Base-Backbone interact. energy: -1.117 local terms energy: -126.119275 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -14.067 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -39.470 Dist. restrs. and SS energy: 4.734 (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: 2 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -543.307761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.307761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.698924 (E_RNA) where: Base-Base interactions energy: -401.756 where: short stacking energy: -159.207 Base-Backbone interact. energy: -0.005 local terms energy: -141.937314 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -46.008 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: 1, replica: 6 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -598.482429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.482429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.872850 (E_RNA) where: Base-Base interactions energy: -433.430 where: short stacking energy: -170.685 Base-Backbone interact. energy: -0.692 local terms energy: -164.751113 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -50.947 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: 7 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -603.199776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.199776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.230868 (E_RNA) where: Base-Base interactions energy: -435.637 where: short stacking energy: -165.620 Base-Backbone interact. energy: -0.001 local terms energy: -167.592890 where: bonds (distance) C4'-P energy: -32.216 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -51.571 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -595.866642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.866642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.414364 (E_RNA) where: Base-Base interactions energy: -432.342 where: short stacking energy: -165.967 Base-Backbone interact. energy: -0.786 local terms energy: -163.286509 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -33.177 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -49.794 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: 4, replica: 4 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -591.040062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.040062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.098643 (E_RNA) where: Base-Base interactions energy: -421.725 where: short stacking energy: -161.293 Base-Backbone interact. energy: -0.042 local terms energy: -169.331521 where: bonds (distance) C4'-P energy: -31.965 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -52.119 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: 5, replica: 10 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -585.407285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.407285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.141010 (E_RNA) where: Base-Base interactions energy: -431.774 where: short stacking energy: -161.414 Base-Backbone interact. energy: -0.042 local terms energy: -154.325267 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -48.135 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -571.333140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.333140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.050926 (E_RNA) where: Base-Base interactions energy: -412.951 where: short stacking energy: -155.593 Base-Backbone interact. energy: -0.290 local terms energy: -158.810519 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -47.045 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: 9 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -557.953428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.953428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.187620 (E_RNA) where: Base-Base interactions energy: -412.321 where: short stacking energy: -152.828 Base-Backbone interact. energy: -0.837 local terms energy: -145.029443 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -48.573 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: 8, replica: 8 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -536.190101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.190101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.967709 (E_RNA) where: Base-Base interactions energy: -396.907 where: short stacking energy: -152.091 Base-Backbone interact. energy: -0.198 local terms energy: -139.863126 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -45.565 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: 9, replica: 2 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -550.684209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.684209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.160661 (E_RNA) where: Base-Base interactions energy: -417.991 where: short stacking energy: -156.299 Base-Backbone interact. energy: -0.005 local terms energy: -133.164253 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -22.681 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -47.597 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: 10, replica: 1 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -494.054439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.054439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.314530 (E_RNA) where: Base-Base interactions energy: -365.122 where: short stacking energy: -137.381 Base-Backbone interact. energy: 2.324 local terms energy: -133.059615 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -40.163 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.543 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -606.530691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.530691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.891964 (E_RNA) where: Base-Base interactions energy: -446.277 where: short stacking energy: -172.117 Base-Backbone interact. energy: -0.122 local terms energy: -160.492703 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -48.993 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: 7 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -598.766817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.766817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.986007 (E_RNA) where: Base-Base interactions energy: -434.296 where: short stacking energy: -168.948 Base-Backbone interact. energy: -0.006 local terms energy: -164.684009 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -599.639518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.639518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.751250 (E_RNA) where: Base-Base interactions energy: -436.674 where: short stacking energy: -163.718 Base-Backbone interact. energy: -0.000 local terms energy: -163.076913 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -49.610 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: 10 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -586.616674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.616674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.808344 (E_RNA) where: Base-Base interactions energy: -427.978 where: short stacking energy: -165.980 Base-Backbone interact. energy: -0.446 local terms energy: -158.384211 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -33.450 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -48.741 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: 5, replica: 4 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -575.190702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.190702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.669527 (E_RNA) where: Base-Base interactions energy: -432.377 where: short stacking energy: -165.916 Base-Backbone interact. energy: -0.044 local terms energy: -143.248746 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -49.142 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -558.817808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.817808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.626127 (E_RNA) where: Base-Base interactions energy: -406.112 where: short stacking energy: -160.771 Base-Backbone interact. energy: -0.575 local terms energy: -152.939097 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -49.097 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: 7, replica: 3 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -561.868407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.868407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.391180 (E_RNA) where: Base-Base interactions energy: -416.549 where: short stacking energy: -156.876 Base-Backbone interact. energy: -0.077 local terms energy: -145.765840 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -49.036 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: 8, replica: 2 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -562.453590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.453590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.728289 (E_RNA) where: Base-Base interactions energy: -411.977 where: short stacking energy: -154.610 Base-Backbone interact. energy: -0.009 local terms energy: -150.742148 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -48.912 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: 9, replica: 8 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -532.283722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.283722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.012806 (E_RNA) where: Base-Base interactions energy: -396.124 where: short stacking energy: -144.209 Base-Backbone interact. energy: -0.133 local terms energy: -138.755656 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -19.698 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -43.049 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: 10, replica: 1 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -472.480765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.480765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.395775 (E_RNA) where: Base-Base interactions energy: -367.953 where: short stacking energy: -133.468 Base-Backbone interact. energy: 0.426 local terms energy: -107.388995 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -16.898 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -32.311 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -602.767373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.767373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.855474 (E_RNA) where: Base-Base interactions energy: -440.167 where: short stacking energy: -171.245 Base-Backbone interact. energy: -0.002 local terms energy: -162.687234 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -48.078 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: 7 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -602.828301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.828301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.034548 (E_RNA) where: Base-Base interactions energy: -439.141 where: short stacking energy: -168.158 Base-Backbone interact. energy: -0.494 local terms energy: -163.400184 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -50.615 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -595.358152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.358152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.487651 (E_RNA) where: Base-Base interactions energy: -430.705 where: short stacking energy: -169.508 Base-Backbone interact. energy: -0.053 local terms energy: -164.729219 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -49.968 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: 5 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -592.785983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.785983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.196541 (E_RNA) where: Base-Base interactions energy: -426.909 where: short stacking energy: -160.941 Base-Backbone interact. energy: -0.001 local terms energy: -166.286598 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -33.761 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -52.180 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: 5, replica: 9 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -576.130334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.130334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.315013 (E_RNA) where: Base-Base interactions energy: -422.272 where: short stacking energy: -158.047 Base-Backbone interact. energy: -0.004 local terms energy: -154.647652 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -569.966411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.966411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.353555 (E_RNA) where: Base-Base interactions energy: -413.393 where: short stacking energy: -156.039 Base-Backbone interact. energy: -0.001 local terms energy: -156.960119 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -50.253 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: 7, replica: 2 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -577.619185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.619185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.875876 (E_RNA) where: Base-Base interactions energy: -421.579 where: short stacking energy: -165.998 Base-Backbone interact. energy: -0.000 local terms energy: -156.297172 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -51.215 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: 8, replica: 3 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -563.639226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.639226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.954673 (E_RNA) where: Base-Base interactions energy: -414.802 where: short stacking energy: -157.241 Base-Backbone interact. energy: -0.167 local terms energy: -149.119802 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -31.180 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -46.720 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -548.402131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.402131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.080048 (E_RNA) where: Base-Base interactions energy: -409.500 where: short stacking energy: -154.393 Base-Backbone interact. energy: -0.012 local terms energy: -139.567466 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -44.354 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: 10, replica: 1 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -484.450708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.450708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.404048 (E_RNA) where: Base-Base interactions energy: -352.608 where: short stacking energy: -141.153 Base-Backbone interact. energy: 0.479 local terms energy: -135.274469 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -40.527 Dist. restrs. and SS energy: 2.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -599.161102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.161102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.274630 (E_RNA) where: Base-Base interactions energy: -444.669 where: short stacking energy: -171.828 Base-Backbone interact. energy: -0.290 local terms energy: -154.315741 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -49.996 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: 455 Temperature: 0.950000 Total energy: -587.558711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.558711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.101796 (E_RNA) where: Base-Base interactions energy: -431.263 where: short stacking energy: -169.468 Base-Backbone interact. energy: -0.415 local terms energy: -156.423522 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -47.734 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -598.652320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.652320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.001792 (E_RNA) where: Base-Base interactions energy: -436.840 where: short stacking energy: -172.926 Base-Backbone interact. energy: -0.000 local terms energy: -162.161214 where: bonds (distance) C4'-P energy: -32.785 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -47.349 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: 4, replica: 9 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -585.326448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.326448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.939969 (E_RNA) where: Base-Base interactions energy: -427.056 where: short stacking energy: -166.040 Base-Backbone interact. energy: -0.002 local terms energy: -158.882490 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -48.995 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: 5, replica: 5 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -579.122206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.122206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.674449 (E_RNA) where: Base-Base interactions energy: -426.523 where: short stacking energy: -167.929 Base-Backbone interact. energy: -0.001 local terms energy: -153.151141 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -28.595 tors. eta vs tors. theta energy: -48.383 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: 2 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -568.361355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.361355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.614543 (E_RNA) where: Base-Base interactions energy: -409.528 where: short stacking energy: -154.990 Base-Backbone interact. energy: -0.041 local terms energy: -159.044768 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -47.525 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: 7, replica: 4 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -564.470026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.470026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.640705 (E_RNA) where: Base-Base interactions energy: -426.376 where: short stacking energy: -164.784 Base-Backbone interact. energy: -0.006 local terms energy: -138.257990 where: bonds (distance) C4'-P energy: -16.299 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -49.754 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: 8, replica: 8 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -557.205220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.205220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.455466 (E_RNA) where: Base-Base interactions energy: -418.397 where: short stacking energy: -159.116 Base-Backbone interact. energy: -0.159 local terms energy: -138.899673 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -49.034 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: 9, replica: 3 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -567.905696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.905696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.219864 (E_RNA) where: Base-Base interactions energy: -431.196 where: short stacking energy: -165.185 Base-Backbone interact. energy: -0.003 local terms energy: -137.020443 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -48.079 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: 10, replica: 1 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -484.291007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.291007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.252751 (E_RNA) where: Base-Base interactions energy: -367.130 where: short stacking energy: -132.753 Base-Backbone interact. energy: -0.199 local terms energy: -117.923545 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -36.544 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -604.673022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.673022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.800295 (E_RNA) where: Base-Base interactions energy: -444.069 where: short stacking energy: -171.291 Base-Backbone interact. energy: -0.002 local terms energy: -160.729316 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -604.324981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.324981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.417779 (E_RNA) where: Base-Base interactions energy: -450.893 where: short stacking energy: -178.048 Base-Backbone interact. energy: -0.012 local terms energy: -153.512534 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -594.826780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.826780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.941133 (E_RNA) where: Base-Base interactions energy: -437.627 where: short stacking energy: -167.473 Base-Backbone interact. energy: -0.002 local terms energy: -157.312256 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -50.911 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: 4, replica: 9 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -580.432760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.432760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.966299 (E_RNA) where: Base-Base interactions energy: -423.872 where: short stacking energy: -166.892 Base-Backbone interact. energy: -0.248 local terms energy: -156.846454 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -47.502 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: 5, replica: 2 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -580.718578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.718578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.201478 (E_RNA) where: Base-Base interactions energy: -422.682 where: short stacking energy: -159.283 Base-Backbone interact. energy: -0.043 local terms energy: -158.476926 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -50.213 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: 6, replica: 5 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -578.661647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.661647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.276475 (E_RNA) where: Base-Base interactions energy: -419.824 where: short stacking energy: -164.304 Base-Backbone interact. energy: -0.001 local terms energy: -159.451311 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -34.904 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -49.072 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: 7, replica: 8 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -579.594395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.594395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.759890 (E_RNA) where: Base-Base interactions energy: -424.600 where: short stacking energy: -162.547 Base-Backbone interact. energy: -0.125 local terms energy: -155.034330 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -49.155 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: 8, replica: 4 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -561.928596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.928596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.593276 (E_RNA) where: Base-Base interactions energy: -415.862 where: short stacking energy: -159.898 Base-Backbone interact. energy: -0.002 local terms energy: -147.236820 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -46.958 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -552.832902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.832902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.160205 (E_RNA) where: Base-Base interactions energy: -417.879 where: short stacking energy: -161.676 Base-Backbone interact. energy: -0.437 local terms energy: -134.844402 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -16.018 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -48.906 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: 10, replica: 1 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -469.964948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.964948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.569600 (E_RNA) where: Base-Base interactions energy: -346.435 where: short stacking energy: -129.919 Base-Backbone interact. energy: -0.443 local terms energy: -127.728441 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -38.054 Dist. restrs. and SS energy: 4.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -602.351063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.351063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.719134 (E_RNA) where: Base-Base interactions energy: -445.640 where: short stacking energy: -172.472 Base-Backbone interact. energy: -0.001 local terms energy: -157.077379 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -48.383 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: 7 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -597.977427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.977427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.588615 (E_RNA) where: Base-Base interactions energy: -437.238 where: short stacking energy: -172.082 Base-Backbone interact. energy: -0.000 local terms energy: -161.350682 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -34.820 flat angles P-C4'-P energy: -28.791 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -595.681503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.681503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.818113 (E_RNA) where: Base-Base interactions energy: -438.281 where: short stacking energy: -166.274 Base-Backbone interact. energy: -0.004 local terms energy: -157.533185 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -50.299 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: 2 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -583.453783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.453783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.743808 (E_RNA) where: Base-Base interactions energy: -439.263 where: short stacking energy: -170.152 Base-Backbone interact. energy: -0.125 local terms energy: -144.355948 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -18.708 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -586.993892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.993892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.433411 (E_RNA) where: Base-Base interactions energy: -430.073 where: short stacking energy: -164.366 Base-Backbone interact. energy: -0.282 local terms energy: -157.375880 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -51.687 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -583.112825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.112825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.843598 (E_RNA) where: Base-Base interactions energy: -428.825 where: short stacking energy: -170.227 Base-Backbone interact. energy: -0.008 local terms energy: -155.010434 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -49.933 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: 7, replica: 8 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -567.286840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.286840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.348799 (E_RNA) where: Base-Base interactions energy: -417.781 where: short stacking energy: -168.992 Base-Backbone interact. energy: -0.000 local terms energy: -153.084454 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -52.120 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.517 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -562.459760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.459760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.757636 (E_RNA) where: Base-Base interactions energy: -412.856 where: short stacking energy: -156.188 Base-Backbone interact. energy: -0.576 local terms energy: -149.324890 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -541.237700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.237700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.604388 (E_RNA) where: Base-Base interactions energy: -402.221 where: short stacking energy: -150.918 Base-Backbone interact. energy: -0.001 local terms energy: -139.382659 where: bonds (distance) C4'-P energy: -14.263 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -47.264 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: 10, replica: 1 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -474.089541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.089541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.751732 (E_RNA) where: Base-Base interactions energy: -358.133 where: short stacking energy: -125.675 Base-Backbone interact. energy: -0.159 local terms energy: -119.700811 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -22.828 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -32.687 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.242 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -612.884167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.884167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.001657 (E_RNA) where: Base-Base interactions energy: -442.118 where: short stacking energy: -170.090 Base-Backbone interact. energy: -0.001 local terms energy: -170.882906 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -52.284 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: 458 Temperature: 0.950000 Total energy: -599.770822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.770822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.976417 (E_RNA) where: Base-Base interactions energy: -428.539 where: short stacking energy: -166.499 Base-Backbone interact. energy: -0.698 local terms energy: -170.738860 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -32.628 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -588.759310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.759310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.830941 (E_RNA) where: Base-Base interactions energy: -430.915 where: short stacking energy: -166.415 Base-Backbone interact. energy: -0.001 local terms energy: -157.914963 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -49.918 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: 4, replica: 6 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -581.763467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.763467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.933136 (E_RNA) where: Base-Base interactions energy: -423.037 where: short stacking energy: -163.548 Base-Backbone interact. energy: -0.064 local terms energy: -158.832392 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -51.372 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: 5, replica: 5 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -575.699815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.699815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.069628 (E_RNA) where: Base-Base interactions energy: -423.226 where: short stacking energy: -159.826 Base-Backbone interact. energy: -0.016 local terms energy: -152.827663 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -49.243 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: 9 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -564.777580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.777580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.120025 (E_RNA) where: Base-Base interactions energy: -420.908 where: short stacking energy: -162.015 Base-Backbone interact. energy: -0.123 local terms energy: -145.095024 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -48.725 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -573.183895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.183895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.447428 (E_RNA) where: Base-Base interactions energy: -420.879 where: short stacking energy: -164.407 Base-Backbone interact. energy: -0.001 local terms energy: -153.528256 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -552.182979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.182979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.256700 (E_RNA) where: Base-Base interactions energy: -417.607 where: short stacking energy: -160.142 Base-Backbone interact. energy: -0.001 local terms energy: -135.166625 where: bonds (distance) C4'-P energy: -14.200 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -45.403 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -552.165814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.165814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.878522 (E_RNA) where: Base-Base interactions energy: -408.979 where: short stacking energy: -160.212 Base-Backbone interact. energy: -0.004 local terms energy: -146.019182 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.124 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -465.614046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.614046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.822936 (E_RNA) where: Base-Base interactions energy: -342.636 where: short stacking energy: -126.657 Base-Backbone interact. energy: 0.114 local terms energy: -127.782721 where: bonds (distance) C4'-P energy: -14.254 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -37.795 Dist. restrs. and SS energy: 4.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -602.785782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.785782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.009408 (E_RNA) where: Base-Base interactions energy: -432.578 where: short stacking energy: -166.708 Base-Backbone interact. energy: -0.008 local terms energy: -170.423694 where: bonds (distance) C4'-P energy: -32.845 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -51.049 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -599.364905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.364905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.814040 (E_RNA) where: Base-Base interactions energy: -445.349 where: short stacking energy: -169.844 Base-Backbone interact. energy: -0.045 local terms energy: -154.420239 where: bonds (distance) C4'-P energy: -30.895 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -599.648072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.648072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.891512 (E_RNA) where: Base-Base interactions energy: -431.722 where: short stacking energy: -163.016 Base-Backbone interact. energy: -0.001 local terms energy: -168.168492 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -580.088427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.088427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.439758 (E_RNA) where: Base-Base interactions energy: -427.086 where: short stacking energy: -167.189 Base-Backbone interact. energy: -0.069 local terms energy: -153.285267 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -35.152 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -576.048550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.048550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.592663 (E_RNA) where: Base-Base interactions energy: -425.820 where: short stacking energy: -164.312 Base-Backbone interact. energy: -0.002 local terms energy: -150.770406 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -48.500 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -571.903536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.903536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.485230 (E_RNA) where: Base-Base interactions energy: -422.259 where: short stacking energy: -155.529 Base-Backbone interact. energy: -0.007 local terms energy: -150.837483 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -563.789180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.789180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.981487 (E_RNA) where: Base-Base interactions energy: -422.284 where: short stacking energy: -158.601 Base-Backbone interact. energy: -0.246 local terms energy: -142.338492 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -48.678 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -556.876146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.876146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.229687 (E_RNA) where: Base-Base interactions energy: -416.887 where: short stacking energy: -159.430 Base-Backbone interact. energy: -0.004 local terms energy: -141.625002 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.286 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -552.277458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.277458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.665999 (E_RNA) where: Base-Base interactions energy: -418.144 where: short stacking energy: -160.863 Base-Backbone interact. energy: -0.002 local terms energy: -134.520525 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -49.173 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: 10, replica: 1 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -461.182647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.182647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.539665 (E_RNA) where: Base-Base interactions energy: -344.172 where: short stacking energy: -127.932 Base-Backbone interact. energy: -0.094 local terms energy: -121.273337 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -12.878 tors. eta vs tors. theta energy: -35.548 Dist. restrs. and SS energy: 4.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -603.438579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.438579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.789739 (E_RNA) where: Base-Base interactions energy: -436.337 where: short stacking energy: -167.122 Base-Backbone interact. energy: -0.001 local terms energy: -167.451096 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -51.747 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -605.737792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.737792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.367927 (E_RNA) where: Base-Base interactions energy: -440.614 where: short stacking energy: -171.532 Base-Backbone interact. energy: -0.627 local terms energy: -165.126042 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -35.109 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -51.291 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: 3, replica: 10 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -596.479367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.479367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.833103 (E_RNA) where: Base-Base interactions energy: -435.382 where: short stacking energy: -168.597 Base-Backbone interact. energy: -0.003 local terms energy: -161.448107 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -51.819 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: 5 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -586.086432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.086432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.150441 (E_RNA) where: Base-Base interactions energy: -429.098 where: short stacking energy: -167.262 Base-Backbone interact. energy: -0.043 local terms energy: -157.009521 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -49.267 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: 5, replica: 9 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -584.904281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.904281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.138465 (E_RNA) where: Base-Base interactions energy: -433.920 where: short stacking energy: -165.021 Base-Backbone interact. energy: -0.001 local terms energy: -151.217559 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -48.781 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -572.896104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.896104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.232922 (E_RNA) where: Base-Base interactions energy: -428.226 where: short stacking energy: -156.448 Base-Backbone interact. energy: -0.002 local terms energy: -145.005164 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -47.860 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: 7, replica: 8 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -558.710727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.710727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.821572 (E_RNA) where: Base-Base interactions energy: -417.501 where: short stacking energy: -159.436 Base-Backbone interact. energy: -0.240 local terms energy: -141.080993 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -48.825 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: 8, replica: 4 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -557.377029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.377029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.008158 (E_RNA) where: Base-Base interactions energy: -398.801 where: short stacking energy: -157.427 Base-Backbone interact. energy: -0.001 local terms energy: -159.356083 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -31.074 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -27.427 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -557.509240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.509240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.806387 (E_RNA) where: Base-Base interactions energy: -417.490 where: short stacking energy: -162.352 Base-Backbone interact. energy: -0.001 local terms energy: -140.609043 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -481.444321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.444321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.800480 (E_RNA) where: Base-Base interactions energy: -362.758 where: short stacking energy: -137.603 Base-Backbone interact. energy: 2.609 local terms energy: -124.651449 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -36.863 Dist. restrs. and SS energy: 3.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -605.112613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.112613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.340145 (E_RNA) where: Base-Base interactions energy: -437.635 where: short stacking energy: -169.869 Base-Backbone interact. energy: -0.000 local terms energy: -167.704186 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -52.273 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: 461 Temperature: 0.950000 Total energy: -603.158172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.158172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.414240 (E_RNA) where: Base-Base interactions energy: -443.419 where: short stacking energy: -173.511 Base-Backbone interact. energy: -0.001 local terms energy: -159.994205 where: bonds (distance) C4'-P energy: -30.832 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -47.590 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: 10 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -605.034687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.034687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.629909 (E_RNA) where: Base-Base interactions energy: -446.137 where: short stacking energy: -174.421 Base-Backbone interact. energy: -0.000 local terms energy: -159.492265 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -34.862 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -50.484 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: 4, replica: 5 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -594.169572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.169572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.678630 (E_RNA) where: Base-Base interactions energy: -437.494 where: short stacking energy: -171.949 Base-Backbone interact. energy: -0.042 local terms energy: -157.143003 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -52.471 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -573.231598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.231598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.563401 (E_RNA) where: Base-Base interactions energy: -434.802 where: short stacking energy: -167.741 Base-Backbone interact. energy: -0.575 local terms energy: -138.435109 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -48.602 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -572.098256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.098256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.591001 (E_RNA) where: Base-Base interactions energy: -420.915 where: short stacking energy: -157.659 Base-Backbone interact. energy: 0.241 local terms energy: -151.916141 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -49.457 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: 7, replica: 6 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -566.918367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.918367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.139190 (E_RNA) where: Base-Base interactions energy: -416.792 where: short stacking energy: -161.510 Base-Backbone interact. energy: -0.005 local terms energy: -150.342282 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -50.162 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: 8, replica: 4 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -559.304186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.304186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.836560 (E_RNA) where: Base-Base interactions energy: -402.944 where: short stacking energy: -152.913 Base-Backbone interact. energy: -0.001 local terms energy: -157.615886 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -550.388729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.388729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.748084 (E_RNA) where: Base-Base interactions energy: -408.468 where: short stacking energy: -154.261 Base-Backbone interact. energy: -0.008 local terms energy: -142.272842 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -23.376 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -47.078 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: 1 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -479.430277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.430277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.711981 (E_RNA) where: Base-Base interactions energy: -360.603 where: short stacking energy: -128.518 Base-Backbone interact. energy: 5.933 local terms energy: -126.041794 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -17.070 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -39.231 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -604.181256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.181256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.364767 (E_RNA) where: Base-Base interactions energy: -443.232 where: short stacking energy: -175.703 Base-Backbone interact. energy: -0.000 local terms energy: -161.131828 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -28.682 tors. eta vs tors. theta energy: -50.307 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: 2, replica: 2 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -597.979763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.979763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.241285 (E_RNA) where: Base-Base interactions energy: -437.703 where: short stacking energy: -166.563 Base-Backbone interact. energy: -0.001 local terms energy: -160.537975 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -35.124 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -50.247 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: 10 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -593.490880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.490880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.858866 (E_RNA) where: Base-Base interactions energy: -434.471 where: short stacking energy: -170.453 Base-Backbone interact. energy: -0.278 local terms energy: -159.110188 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -50.122 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: 4, replica: 5 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -573.488323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.488323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.662118 (E_RNA) where: Base-Base interactions energy: -416.314 where: short stacking energy: -164.259 Base-Backbone interact. energy: -0.051 local terms energy: -157.296331 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -49.188 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: 9 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -582.675876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.675876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.927992 (E_RNA) where: Base-Base interactions energy: -428.381 where: short stacking energy: -166.042 Base-Backbone interact. energy: -0.001 local terms energy: -154.546667 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -49.490 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: 8 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -572.330996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.330996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.814290 (E_RNA) where: Base-Base interactions energy: -422.513 where: short stacking energy: -160.558 Base-Backbone interact. energy: -0.010 local terms energy: -150.291352 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -50.939 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: 7, replica: 6 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -563.332335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.332335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.524262 (E_RNA) where: Base-Base interactions energy: -421.223 where: short stacking energy: -160.614 Base-Backbone interact. energy: -0.317 local terms energy: -141.984223 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -49.322 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: 8, replica: 4 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -547.708136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.708136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.964943 (E_RNA) where: Base-Base interactions energy: -402.513 where: short stacking energy: -156.280 Base-Backbone interact. energy: -0.239 local terms energy: -147.132841 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -47.643 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.920 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -553.069103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.069103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.354615 (E_RNA) where: Base-Base interactions energy: -416.251 where: short stacking energy: -163.644 Base-Backbone interact. energy: -0.692 local terms energy: -136.412123 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -47.964 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: 10, replica: 1 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -492.330564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.330564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.157376 (E_RNA) where: Base-Base interactions energy: -363.582 where: short stacking energy: -130.246 Base-Backbone interact. energy: 1.094 local terms energy: -133.669422 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -37.405 Dist. restrs. and SS energy: 3.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -603.578578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.578578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.804565 (E_RNA) where: Base-Base interactions energy: -432.621 where: short stacking energy: -166.305 Base-Backbone interact. energy: -0.122 local terms energy: -172.223483 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -33.068 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -50.942 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.162 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -601.405285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.405285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.833468 (E_RNA) where: Base-Base interactions energy: -441.531 where: short stacking energy: -169.769 Base-Backbone interact. energy: -0.005 local terms energy: -160.298187 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -51.330 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: 2 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -596.500593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.500593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.863036 (E_RNA) where: Base-Base interactions energy: -428.729 where: short stacking energy: -170.313 Base-Backbone interact. energy: -0.518 local terms energy: -167.615310 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -35.379 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -49.539 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: 9 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -574.345475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.345475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.661670 (E_RNA) where: Base-Base interactions energy: -431.344 where: short stacking energy: -167.525 Base-Backbone interact. energy: -0.012 local terms energy: -143.838740 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -24.080 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -581.223311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.223311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.568343 (E_RNA) where: Base-Base interactions energy: -423.617 where: short stacking energy: -162.579 Base-Backbone interact. energy: -0.002 local terms energy: -157.949043 where: bonds (distance) C4'-P energy: -30.852 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -46.244 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: 6 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -570.462010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.462010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.724903 (E_RNA) where: Base-Base interactions energy: -423.360 where: short stacking energy: -164.179 Base-Backbone interact. energy: -0.002 local terms energy: -147.362602 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -556.918444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.918444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.412420 (E_RNA) where: Base-Base interactions energy: -409.958 where: short stacking energy: -159.949 Base-Backbone interact. energy: -0.014 local terms energy: -147.440438 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -50.928 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -542.972166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.972166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.311535 (E_RNA) where: Base-Base interactions energy: -414.266 where: short stacking energy: -159.772 Base-Backbone interact. energy: -0.003 local terms energy: -129.042306 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -23.534 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -46.643 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: 9, replica: 4 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -554.519857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.519857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.898871 (E_RNA) where: Base-Base interactions energy: -409.846 where: short stacking energy: -156.243 Base-Backbone interact. energy: -0.018 local terms energy: -145.045783 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -49.223 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -486.443937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.443937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.316914 (E_RNA) where: Base-Base interactions energy: -371.876 where: short stacking energy: -137.652 Base-Backbone interact. energy: -0.391 local terms energy: -115.050541 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -36.889 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: 1, replica: 7 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -605.514703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.514703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.714801 (E_RNA) where: Base-Base interactions energy: -440.391 where: short stacking energy: -175.561 Base-Backbone interact. energy: -1.044 local terms energy: -164.280377 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -51.059 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: 10 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -614.108786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.108786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.348598 (E_RNA) where: Base-Base interactions energy: -445.768 where: short stacking energy: -173.912 Base-Backbone interact. energy: -0.002 local terms energy: -168.578916 where: bonds (distance) C4'-P energy: -33.162 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -47.722 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -593.859890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.859890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.950758 (E_RNA) where: Base-Base interactions energy: -439.367 where: short stacking energy: -168.703 Base-Backbone interact. energy: -0.003 local terms energy: -154.579893 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -49.048 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: 9 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -578.223974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.223974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.346815 (E_RNA) where: Base-Base interactions energy: -427.302 where: short stacking energy: -162.177 Base-Backbone interact. energy: -0.028 local terms energy: -151.016904 where: bonds (distance) C4'-P energy: -17.052 bonds (distance) P-C4' energy: -35.033 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -46.095 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: 5, replica: 5 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -579.333641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.333641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.458511 (E_RNA) where: Base-Base interactions energy: -428.630 where: short stacking energy: -162.062 Base-Backbone interact. energy: -0.000 local terms energy: -150.828180 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -571.888691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.888691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.383729 (E_RNA) where: Base-Base interactions energy: -428.072 where: short stacking energy: -166.672 Base-Backbone interact. energy: -0.042 local terms energy: -144.269370 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -44.418 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: 7, replica: 3 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -546.279164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.279164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.687006 (E_RNA) where: Base-Base interactions energy: -406.529 where: short stacking energy: -154.869 Base-Backbone interact. energy: -0.215 local terms energy: -139.943137 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -46.332 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: 8, replica: 8 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -560.584164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.584164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.045991 (E_RNA) where: Base-Base interactions energy: -409.032 where: short stacking energy: -157.805 Base-Backbone interact. energy: -0.299 local terms energy: -151.714464 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -47.591 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -551.579316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.579316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.244202 (E_RNA) where: Base-Base interactions energy: -396.771 where: short stacking energy: -154.519 Base-Backbone interact. energy: -0.005 local terms energy: -155.545234 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -33.351 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -50.502 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -490.747602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.747602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.474753 (E_RNA) where: Base-Base interactions energy: -362.444 where: short stacking energy: -124.589 Base-Backbone interact. energy: -0.733 local terms energy: -130.298667 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -19.323 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -39.391 Dist. restrs. and SS energy: 2.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -597.560770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.560770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.810672 (E_RNA) where: Base-Base interactions energy: -433.078 where: short stacking energy: -164.047 Base-Backbone interact. energy: -0.241 local terms energy: -164.491577 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -606.562599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.562599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.677621 (E_RNA) where: Base-Base interactions energy: -448.868 where: short stacking energy: -172.889 Base-Backbone interact. energy: -0.041 local terms energy: -157.768193 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -51.446 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: 465 Temperature: 1.000000 Total energy: -583.547070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.547070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.872056 (E_RNA) where: Base-Base interactions energy: -431.063 where: short stacking energy: -161.578 Base-Backbone interact. energy: -0.075 local terms energy: -152.734050 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -51.938 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -583.728464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.728464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.849304 (E_RNA) where: Base-Base interactions energy: -431.925 where: short stacking energy: -162.522 Base-Backbone interact. energy: -0.043 local terms energy: -151.881570 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -49.495 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: 5, replica: 5 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -573.567782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.567782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.026270 (E_RNA) where: Base-Base interactions energy: -416.754 where: short stacking energy: -159.361 Base-Backbone interact. energy: -0.020 local terms energy: -158.206117 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -557.276689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.276689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.790227 (E_RNA) where: Base-Base interactions energy: -415.441 where: short stacking energy: -159.369 Base-Backbone interact. energy: -0.004 local terms energy: -142.345414 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -44.627 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: 6 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -573.438824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.438824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.699539 (E_RNA) where: Base-Base interactions energy: -428.367 where: short stacking energy: -163.832 Base-Backbone interact. energy: -0.042 local terms energy: -145.911684 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -46.215 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -565.383321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.383321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.764846 (E_RNA) where: Base-Base interactions energy: -412.857 where: short stacking energy: -154.178 Base-Backbone interact. energy: 0.437 local terms energy: -153.344847 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -50.102 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: 9, replica: 8 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -557.782797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.782797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.754130 (E_RNA) where: Base-Base interactions energy: -412.151 where: short stacking energy: -153.562 Base-Backbone interact. energy: -0.001 local terms energy: -146.601626 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -52.357 Dist. restrs. and SS energy: 0.971 (S_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: 465 Temperature: 1.350000 Total energy: -471.760789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.760789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.400518 (E_RNA) where: Base-Base interactions energy: -367.606 where: short stacking energy: -132.167 Base-Backbone interact. energy: 0.822 local terms energy: -108.616063 where: bonds (distance) C4'-P energy: -14.833 bonds (distance) P-C4' energy: -17.923 flat angles C4'-P-C4' energy: -22.659 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -36.274 Dist. restrs. and SS energy: 3.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -608.904240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.904240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.190410 (E_RNA) where: Base-Base interactions energy: -442.572 where: short stacking energy: -169.367 Base-Backbone interact. energy: -0.001 local terms energy: -166.618262 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -32.999 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -49.250 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: 7 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -592.607567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.607567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.697863 (E_RNA) where: Base-Base interactions energy: -437.961 where: short stacking energy: -168.391 Base-Backbone interact. energy: -0.007 local terms energy: -158.483126 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -52.057 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.753 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -589.442314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.442314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.498815 (E_RNA) where: Base-Base interactions energy: -432.158 where: short stacking energy: -167.661 Base-Backbone interact. energy: -0.007 local terms energy: -160.141636 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -47.548 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.808 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -585.967109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.967109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.072078 (E_RNA) where: Base-Base interactions energy: -422.262 where: short stacking energy: -163.222 Base-Backbone interact. energy: -0.000 local terms energy: -163.809585 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -50.273 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: 5, replica: 3 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -564.069859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.069859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.401850 (E_RNA) where: Base-Base interactions energy: -427.532 where: short stacking energy: -165.014 Base-Backbone interact. energy: -0.003 local terms energy: -136.866679 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -47.396 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -567.582570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.582570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.319520 (E_RNA) where: Base-Base interactions energy: -426.519 where: short stacking energy: -167.439 Base-Backbone interact. energy: -0.001 local terms energy: -142.570736 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -47.030 Dist. restrs. and SS energy: 0.737 (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: 6 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -581.001819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.001819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.477246 (E_RNA) where: Base-Base interactions energy: -422.811 where: short stacking energy: -160.463 Base-Backbone interact. energy: -0.002 local terms energy: -158.664532 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -48.056 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: 8, replica: 4 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -566.788504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.788504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.340176 (E_RNA) where: Base-Base interactions energy: -405.798 where: short stacking energy: -150.129 Base-Backbone interact. energy: -0.207 local terms energy: -161.335678 where: bonds (distance) C4'-P energy: -32.904 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -46.430 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: 9, replica: 1 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -486.071344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.071344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.331306 (E_RNA) where: Base-Base interactions energy: -363.232 where: short stacking energy: -128.299 Base-Backbone interact. energy: 0.650 local terms energy: -124.749500 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -34.196 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: 8 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -550.895708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.895708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.399509 (E_RNA) where: Base-Base interactions energy: -416.354 where: short stacking energy: -155.903 Base-Backbone interact. energy: -0.634 local terms energy: -134.411973 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -48.403 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: 1, replica: 2 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -610.464034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.464034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.798924 (E_RNA) where: Base-Base interactions energy: -441.510 where: short stacking energy: -174.184 Base-Backbone interact. energy: -0.003 local terms energy: -169.286164 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -35.471 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -52.276 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: 7 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -598.700902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.700902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.831561 (E_RNA) where: Base-Base interactions energy: -437.273 where: short stacking energy: -164.250 Base-Backbone interact. energy: -0.001 local terms energy: -161.558136 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -598.657736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.657736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.678719 (E_RNA) where: Base-Base interactions energy: -447.148 where: short stacking energy: -172.996 Base-Backbone interact. energy: -0.001 local terms energy: -153.428625 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.899 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -581.833374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.833374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.133294 (E_RNA) where: Base-Base interactions energy: -439.353 where: short stacking energy: -169.926 Base-Backbone interact. energy: -0.001 local terms energy: -142.779617 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -18.681 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -586.572650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.572650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.735258 (E_RNA) where: Base-Base interactions energy: -435.890 where: short stacking energy: -166.801 Base-Backbone interact. energy: -0.001 local terms energy: -150.844078 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -52.153 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: 6, replica: 6 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -568.763200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.763200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.984587 (E_RNA) where: Base-Base interactions energy: -413.574 where: short stacking energy: -164.796 Base-Backbone interact. energy: -0.002 local terms energy: -155.408195 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -47.844 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: 7, replica: 5 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -560.958767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.958767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.516867 (E_RNA) where: Base-Base interactions energy: -408.363 where: short stacking energy: -159.257 Base-Backbone interact. energy: -0.124 local terms energy: -153.029952 where: bonds (distance) C4'-P energy: -30.422 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -48.155 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: 4 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -567.998470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.998470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.386533 (E_RNA) where: Base-Base interactions energy: -411.653 where: short stacking energy: -155.402 Base-Backbone interact. energy: 0.121 local terms energy: -157.339522 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -493.636999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.636999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.622408 (E_RNA) where: Base-Base interactions energy: -367.105 where: short stacking energy: -131.448 Base-Backbone interact. energy: 1.316 local terms energy: -128.834123 where: bonds (distance) C4'-P energy: -14.048 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -39.586 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: 8 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -545.019110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.019110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.525328 (E_RNA) where: Base-Base interactions energy: -412.124 where: short stacking energy: -156.087 Base-Backbone interact. energy: -0.003 local terms energy: -136.584068 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -48.778 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.186 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -602.769587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.769587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.354652 (E_RNA) where: Base-Base interactions energy: -445.357 where: short stacking energy: -175.067 Base-Backbone interact. energy: -0.001 local terms energy: -157.995867 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -27.652 tors. eta vs tors. theta energy: -51.792 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: 2, replica: 7 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -590.311551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.311551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.545505 (E_RNA) where: Base-Base interactions energy: -439.944 where: short stacking energy: -171.339 Base-Backbone interact. energy: -0.015 local terms energy: -150.638998 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -582.919911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.919911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.333640 (E_RNA) where: Base-Base interactions energy: -425.538 where: short stacking energy: -160.200 Base-Backbone interact. energy: -0.642 local terms energy: -157.153846 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -47.812 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: 4, replica: 3 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -572.976724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.976724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.232820 (E_RNA) where: Base-Base interactions energy: -426.099 where: short stacking energy: -165.445 Base-Backbone interact. energy: -0.449 local terms energy: -146.684677 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -45.222 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: 5, replica: 10 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -587.022566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.022566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.346072 (E_RNA) where: Base-Base interactions energy: -428.126 where: short stacking energy: -164.065 Base-Backbone interact. energy: -0.041 local terms energy: -159.178285 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -570.999596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.999596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.981501 (E_RNA) where: Base-Base interactions energy: -420.998 where: short stacking energy: -159.538 Base-Backbone interact. energy: -0.123 local terms energy: -150.860634 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -49.398 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: 7, replica: 4 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -575.934635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.934635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.399778 (E_RNA) where: Base-Base interactions energy: -421.212 where: short stacking energy: -165.292 Base-Backbone interact. energy: -0.006 local terms energy: -155.988331 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -551.914689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.914689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.320621 (E_RNA) where: Base-Base interactions energy: -413.827 where: short stacking energy: -158.405 Base-Backbone interact. energy: -0.042 local terms energy: -138.451942 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -44.733 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: 9, replica: 8 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -554.316153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.316153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.625928 (E_RNA) where: Base-Base interactions energy: -410.408 where: short stacking energy: -153.767 Base-Backbone interact. energy: -0.239 local terms energy: -143.979083 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -51.392 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: 10, replica: 1 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -506.194301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.194301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.725914 (E_RNA) where: Base-Base interactions energy: -373.652 where: short stacking energy: -135.318 Base-Backbone interact. energy: 0.530 local terms energy: -133.603872 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -40.911 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: 1, replica: 2 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -601.245611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.245611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.506813 (E_RNA) where: Base-Base interactions energy: -437.221 where: short stacking energy: -169.820 Base-Backbone interact. energy: -0.536 local terms energy: -163.749543 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -51.997 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: 469 Temperature: 0.950000 Total energy: -593.685382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.685382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.473504 (E_RNA) where: Base-Base interactions energy: -437.010 where: short stacking energy: -170.930 Base-Backbone interact. energy: -0.287 local terms energy: -157.993300 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -35.483 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -588.260410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.260410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.325801 (E_RNA) where: Base-Base interactions energy: -434.989 where: short stacking energy: -166.793 Base-Backbone interact. energy: -0.005 local terms energy: -153.332305 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -49.939 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: 10 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -587.092190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.092190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.434027 (E_RNA) where: Base-Base interactions energy: -428.833 where: short stacking energy: -171.395 Base-Backbone interact. energy: -0.000 local terms energy: -158.600600 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -48.407 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: 3 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -570.656873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.656873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.355148 (E_RNA) where: Base-Base interactions energy: -430.382 where: short stacking energy: -164.126 Base-Backbone interact. energy: -0.004 local terms energy: -140.968457 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -47.761 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: 6, replica: 4 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -579.102393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.102393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.474265 (E_RNA) where: Base-Base interactions energy: -423.838 where: short stacking energy: -163.195 Base-Backbone interact. energy: -0.020 local terms energy: -155.616502 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -49.717 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: 7, replica: 6 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -571.222602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.222602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.535311 (E_RNA) where: Base-Base interactions energy: -426.148 where: short stacking energy: -163.855 Base-Backbone interact. energy: 0.895 local terms energy: -146.282452 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -46.265 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: 5 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -554.819292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.819292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.149931 (E_RNA) where: Base-Base interactions energy: -419.306 where: short stacking energy: -162.976 Base-Backbone interact. energy: -0.212 local terms energy: -135.632593 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -22.777 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -45.896 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: 9, replica: 8 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -557.356518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.356518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.797495 (E_RNA) where: Base-Base interactions energy: -405.079 where: short stacking energy: -154.026 Base-Backbone interact. energy: -0.004 local terms energy: -152.713965 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -51.460 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: 10, replica: 1 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -490.306395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.306395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.245929 (E_RNA) where: Base-Base interactions energy: -374.992 where: short stacking energy: -138.426 Base-Backbone interact. energy: 1.927 local terms energy: -119.180762 where: bonds (distance) C4'-P energy: -12.907 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -37.171 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -605.715305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.715305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.051419 (E_RNA) where: Base-Base interactions energy: -448.692 where: short stacking energy: -170.869 Base-Backbone interact. energy: -0.000 local terms energy: -157.359006 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -47.801 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: 470 Temperature: 0.950000 Total energy: -597.106656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.106656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.454139 (E_RNA) where: Base-Base interactions energy: -431.419 where: short stacking energy: -168.189 Base-Backbone interact. energy: -0.001 local terms energy: -166.034427 where: bonds (distance) C4'-P energy: -32.232 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -52.065 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: 3, replica: 10 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -602.348093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.348093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.724366 (E_RNA) where: Base-Base interactions energy: -436.232 where: short stacking energy: -170.412 Base-Backbone interact. energy: -0.283 local terms energy: -166.209278 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -35.031 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -50.144 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: 4, replica: 7 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -581.507830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.507830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.625226 (E_RNA) where: Base-Base interactions energy: -422.310 where: short stacking energy: -167.374 Base-Backbone interact. energy: -0.003 local terms energy: -159.312557 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -49.865 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: 5, replica: 4 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -579.844684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.844684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.129644 (E_RNA) where: Base-Base interactions energy: -427.097 where: short stacking energy: -162.300 Base-Backbone interact. energy: -0.002 local terms energy: -153.749810 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -566.453329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.453329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.551125 (E_RNA) where: Base-Base interactions energy: -422.728 where: short stacking energy: -162.048 Base-Backbone interact. energy: -0.001 local terms energy: -143.822363 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -45.990 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: 7, replica: 6 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -566.218243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.218243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.589344 (E_RNA) where: Base-Base interactions energy: -424.198 where: short stacking energy: -160.531 Base-Backbone interact. energy: -0.004 local terms energy: -142.388028 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -48.335 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: 8, replica: 5 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -545.560771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.560771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.143113 (E_RNA) where: Base-Base interactions energy: -408.261 where: short stacking energy: -157.095 Base-Backbone interact. energy: -0.003 local terms energy: -137.878287 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -47.021 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: 9, replica: 8 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -544.517871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.517871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.444789 (E_RNA) where: Base-Base interactions energy: -402.331 where: short stacking energy: -155.975 Base-Backbone interact. energy: -0.001 local terms energy: -143.112629 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -473.947333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.947333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.633894 (E_RNA) where: Base-Base interactions energy: -342.626 where: short stacking energy: -132.025 Base-Backbone interact. energy: -1.228 local terms energy: -135.778994 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -37.668 Dist. restrs. and SS energy: 5.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -599.375363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.375363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.022019 (E_RNA) where: Base-Base interactions energy: -441.692 where: short stacking energy: -171.141 Base-Backbone interact. energy: -0.005 local terms energy: -158.324927 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -48.815 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: 2, replica: 10 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -602.064625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.064625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.491783 (E_RNA) where: Base-Base interactions energy: -440.124 where: short stacking energy: -172.981 Base-Backbone interact. energy: -0.001 local terms energy: -162.367621 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -50.447 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: 3, replica: 9 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -593.307919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.307919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.502468 (E_RNA) where: Base-Base interactions energy: -439.600 where: short stacking energy: -171.314 Base-Backbone interact. energy: -0.001 local terms energy: -157.117482 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -29.752 tors. eta vs tors. theta energy: -46.534 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.216 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -579.965420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.965420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.434440 (E_RNA) where: Base-Base interactions energy: -433.462 where: short stacking energy: -166.364 Base-Backbone interact. energy: -0.043 local terms energy: -146.929276 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -47.973 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: 7 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -573.750878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.750878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.314053 (E_RNA) where: Base-Base interactions energy: -425.914 where: short stacking energy: -165.775 Base-Backbone interact. energy: -0.002 local terms energy: -149.770658 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.372 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -576.172813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.172813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.450885 (E_RNA) where: Base-Base interactions energy: -421.876 where: short stacking energy: -165.245 Base-Backbone interact. energy: -0.001 local terms energy: -154.573558 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -50.979 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: 7, replica: 3 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -558.656656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.656656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.760346 (E_RNA) where: Base-Base interactions energy: -414.707 where: short stacking energy: -155.150 Base-Backbone interact. energy: -0.001 local terms energy: -144.052303 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -47.658 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -552.063432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.063432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.656822 (E_RNA) where: Base-Base interactions energy: -406.073 where: short stacking energy: -160.534 Base-Backbone interact. energy: -0.590 local terms energy: -145.993300 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -48.010 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: 5 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -539.098728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.098728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.202780 (E_RNA) where: Base-Base interactions energy: -405.738 where: short stacking energy: -157.190 Base-Backbone interact. energy: -0.004 local terms energy: -134.684839 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -47.491 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -489.371518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.371518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.023473 (E_RNA) where: Base-Base interactions energy: -361.002 where: short stacking energy: -135.111 Base-Backbone interact. energy: 1.501 local terms energy: -131.522621 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -37.531 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: 1, replica: 10 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -602.900954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.900954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.111445 (E_RNA) where: Base-Base interactions energy: -437.920 where: short stacking energy: -169.450 Base-Backbone interact. energy: -0.004 local terms energy: -165.187683 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -49.156 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -602.283965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.283965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.330789 (E_RNA) where: Base-Base interactions energy: -437.323 where: short stacking energy: -167.827 Base-Backbone interact. energy: -0.001 local terms energy: -165.006494 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -51.305 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: 4 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -579.488802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.488802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.878497 (E_RNA) where: Base-Base interactions energy: -422.424 where: short stacking energy: -169.234 Base-Backbone interact. energy: -0.925 local terms energy: -156.529239 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -32.479 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -48.821 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: 9 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -584.089269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.089269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.268878 (E_RNA) where: Base-Base interactions energy: -433.716 where: short stacking energy: -167.545 Base-Backbone interact. energy: -0.017 local terms energy: -150.884906 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -47.429 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -578.463072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.463072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.718200 (E_RNA) where: Base-Base interactions energy: -436.707 where: short stacking energy: -167.812 Base-Backbone interact. energy: -0.001 local terms energy: -142.010520 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -48.392 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: 6, replica: 7 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -564.340059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.340059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.475375 (E_RNA) where: Base-Base interactions energy: -412.876 where: short stacking energy: -162.501 Base-Backbone interact. energy: -0.001 local terms energy: -151.597790 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -45.698 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: 7, replica: 8 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -557.685275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.685275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.215091 (E_RNA) where: Base-Base interactions energy: -412.020 where: short stacking energy: -154.196 Base-Backbone interact. energy: -0.002 local terms energy: -146.192894 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -49.706 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: 3 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -552.642294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.642294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.990154 (E_RNA) where: Base-Base interactions energy: -412.855 where: short stacking energy: -161.646 Base-Backbone interact. energy: -0.020 local terms energy: -141.512186 where: bonds (distance) C4'-P energy: -11.488 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -50.040 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.397 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -552.055895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.055895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.656848 (E_RNA) where: Base-Base interactions energy: -410.178 where: short stacking energy: -160.053 Base-Backbone interact. energy: -0.004 local terms energy: -142.475374 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -44.070 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: 10, replica: 1 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -493.004104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.004104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.339292 (E_RNA) where: Base-Base interactions energy: -373.408 where: short stacking energy: -141.834 Base-Backbone interact. energy: 0.140 local terms energy: -121.070841 where: bonds (distance) C4'-P energy: -12.324 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -38.140 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: 1, replica: 10 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -603.591942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.591942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.781411 (E_RNA) where: Base-Base interactions energy: -441.389 where: short stacking energy: -168.711 Base-Backbone interact. energy: -0.000 local terms energy: -162.392420 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -50.709 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: 2 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -593.905560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.905560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.344678 (E_RNA) where: Base-Base interactions energy: -431.848 where: short stacking energy: -170.253 Base-Backbone interact. energy: -0.004 local terms energy: -162.492200 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -47.940 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -586.560586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.560586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.867246 (E_RNA) where: Base-Base interactions energy: -434.068 where: short stacking energy: -166.139 Base-Backbone interact. energy: -0.011 local terms energy: -153.445806 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -51.103 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -590.728073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.728073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.045190 (E_RNA) where: Base-Base interactions energy: -433.726 where: short stacking energy: -170.957 Base-Backbone interact. energy: -0.004 local terms energy: -157.314776 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -30.697 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -47.709 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: 9 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -587.753207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.753207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.679500 (E_RNA) where: Base-Base interactions energy: -422.711 where: short stacking energy: -167.570 Base-Backbone interact. energy: -0.008 local terms energy: -165.960559 where: bonds (distance) C4'-P energy: -32.019 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -49.150 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: 8 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -570.511348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.511348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.671364 (E_RNA) where: Base-Base interactions energy: -422.857 where: short stacking energy: -164.816 Base-Backbone interact. energy: -0.014 local terms energy: -147.799578 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -48.576 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: 7, replica: 7 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -555.321182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.321182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.570323 (E_RNA) where: Base-Base interactions energy: -414.934 where: short stacking energy: -155.801 Base-Backbone interact. energy: -0.006 local terms energy: -141.966270 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -46.428 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.336 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -560.961299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.961299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.330462 (E_RNA) where: Base-Base interactions energy: -431.304 where: short stacking energy: -166.570 Base-Backbone interact. energy: -0.013 local terms energy: -130.013992 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -12.605 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -46.327 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: 9, replica: 3 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -564.173500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.173500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.414209 (E_RNA) where: Base-Base interactions energy: -424.359 where: short stacking energy: -162.809 Base-Backbone interact. energy: -0.157 local terms energy: -139.898193 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -46.373 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: 10, replica: 1 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -478.029393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.029393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.387594 (E_RNA) where: Base-Base interactions energy: -351.339 where: short stacking energy: -126.440 Base-Backbone interact. energy: -0.662 local terms energy: -128.386088 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -37.308 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -605.933263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.933263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.973538 (E_RNA) where: Base-Base interactions energy: -433.743 where: short stacking energy: -169.123 Base-Backbone interact. energy: -0.001 local terms energy: -172.229600 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -34.596 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -51.004 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: 474 Temperature: 0.950000 Total energy: -603.091302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.091302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.282323 (E_RNA) where: Base-Base interactions energy: -443.040 where: short stacking energy: -170.063 Base-Backbone interact. energy: -0.001 local terms energy: -160.241695 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -48.953 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: 6 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -592.458652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.458652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.021408 (E_RNA) where: Base-Base interactions energy: -436.183 where: short stacking energy: -166.835 Base-Backbone interact. energy: -0.000 local terms energy: -156.837689 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -49.168 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -581.432688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.432688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.163463 (E_RNA) where: Base-Base interactions energy: -421.534 where: short stacking energy: -159.981 Base-Backbone interact. energy: -0.003 local terms energy: -160.960305 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -583.017636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.017636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.302862 (E_RNA) where: Base-Base interactions energy: -424.198 where: short stacking energy: -164.312 Base-Backbone interact. energy: -0.044 local terms energy: -159.060839 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -50.229 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: 6, replica: 8 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -551.750948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.750948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.211730 (E_RNA) where: Base-Base interactions energy: -412.621 where: short stacking energy: -159.930 Base-Backbone interact. energy: -0.009 local terms energy: -139.581965 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -46.752 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: 7, replica: 5 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -575.768476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.768476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.175366 (E_RNA) where: Base-Base interactions energy: -420.368 where: short stacking energy: -164.232 Base-Backbone interact. energy: -0.001 local terms energy: -155.806281 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -49.667 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: 7 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -542.717615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.717615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.326817 (E_RNA) where: Base-Base interactions energy: -401.163 where: short stacking energy: -153.785 Base-Backbone interact. energy: -0.075 local terms energy: -142.088665 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -42.758 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: 9, replica: 3 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -533.909816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.909816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.571444 (E_RNA) where: Base-Base interactions energy: -409.689 where: short stacking energy: -150.912 Base-Backbone interact. energy: -0.007 local terms energy: -124.874857 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -22.855 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -46.629 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: 10, replica: 1 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -493.562616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.562616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.514110 (E_RNA) where: Base-Base interactions energy: -372.856 where: short stacking energy: -135.258 Base-Backbone interact. energy: 2.102 local terms energy: -123.760030 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -37.251 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -611.322118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.322118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.437465 (E_RNA) where: Base-Base interactions energy: -443.692 where: short stacking energy: -174.573 Base-Backbone interact. energy: -0.001 local terms energy: -167.744169 where: bonds (distance) C4'-P energy: -31.262 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -51.191 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: 6 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -600.609848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.609848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.858853 (E_RNA) where: Base-Base interactions energy: -434.714 where: short stacking energy: -166.131 Base-Backbone interact. energy: -0.000 local terms energy: -166.144318 where: bonds (distance) C4'-P energy: -30.436 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -49.588 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: 3, replica: 2 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -581.713954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.713954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.911880 (E_RNA) where: Base-Base interactions energy: -432.176 where: short stacking energy: -165.088 Base-Backbone interact. energy: -0.000 local terms energy: -149.735345 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -50.951 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: 9 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -586.963615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.963615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.264862 (E_RNA) where: Base-Base interactions energy: -429.075 where: short stacking energy: -161.889 Base-Backbone interact. energy: -0.003 local terms energy: -158.452607 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -576.398778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.398778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.773445 (E_RNA) where: Base-Base interactions energy: -421.753 where: short stacking energy: -161.309 Base-Backbone interact. energy: -0.021 local terms energy: -154.998831 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -46.385 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: 6, replica: 5 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -567.264787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.264787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.362822 (E_RNA) where: Base-Base interactions energy: -426.173 where: short stacking energy: -155.465 Base-Backbone interact. energy: -0.004 local terms energy: -141.186463 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -47.535 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: 7, replica: 8 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -552.220516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.220516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.294151 (E_RNA) where: Base-Base interactions energy: -416.167 where: short stacking energy: -162.520 Base-Backbone interact. energy: 1.026 local terms energy: -138.153079 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -46.899 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: 7 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -562.604096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.604096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.032115 (E_RNA) where: Base-Base interactions energy: -418.157 where: short stacking energy: -154.588 Base-Backbone interact. energy: -0.001 local terms energy: -144.874806 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -47.206 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: 9, replica: 3 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -539.719837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.719837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.425365 (E_RNA) where: Base-Base interactions energy: -401.448 where: short stacking energy: -150.625 Base-Backbone interact. energy: -0.016 local terms energy: -138.960756 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -19.998 flat angles P-C4'-P energy: -28.006 tors. eta vs tors. theta energy: -45.297 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: 10, replica: 1 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -482.386370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.386370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.102851 (E_RNA) where: Base-Base interactions energy: -363.432 where: short stacking energy: -131.780 Base-Backbone interact. energy: 0.196 local terms energy: -119.866759 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -35.156 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: 1, replica: 6 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -605.080072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.080072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.267178 (E_RNA) where: Base-Base interactions energy: -439.705 where: short stacking energy: -173.280 Base-Backbone interact. energy: -0.001 local terms energy: -165.560883 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -47.555 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: 10 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -605.090175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.090175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.410681 (E_RNA) where: Base-Base interactions energy: -444.485 where: short stacking energy: -171.650 Base-Backbone interact. energy: -0.000 local terms energy: -160.925564 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -591.355233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.355233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.522177 (E_RNA) where: Base-Base interactions energy: -428.086 where: short stacking energy: -167.826 Base-Backbone interact. energy: -0.122 local terms energy: -163.832529 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -51.673 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -574.846965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.846965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.059845 (E_RNA) where: Base-Base interactions energy: -421.998 where: short stacking energy: -162.600 Base-Backbone interact. energy: -0.003 local terms energy: -153.058516 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -47.763 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: 5, replica: 4 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -586.507995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.507995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.797466 (E_RNA) where: Base-Base interactions energy: -422.886 where: short stacking energy: -154.912 Base-Backbone interact. energy: -0.015 local terms energy: -163.896885 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -50.291 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: 5 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -563.959683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.959683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.341888 (E_RNA) where: Base-Base interactions energy: -421.805 where: short stacking energy: -158.043 Base-Backbone interact. energy: -0.000 local terms energy: -142.536466 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -44.694 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: 7, replica: 7 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -577.008532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.008532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.182891 (E_RNA) where: Base-Base interactions energy: -430.311 where: short stacking energy: -161.575 Base-Backbone interact. energy: -0.041 local terms energy: -146.830512 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -48.660 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: 8, replica: 8 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -549.833522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.833522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.155028 (E_RNA) where: Base-Base interactions energy: -408.894 where: short stacking energy: -155.710 Base-Backbone interact. energy: -0.041 local terms energy: -141.220087 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -47.693 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: 9, replica: 3 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -551.242433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.242433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.743832 (E_RNA) where: Base-Base interactions energy: -411.820 where: short stacking energy: -156.952 Base-Backbone interact. energy: -0.212 local terms energy: -139.997649 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -48.379 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -489.454030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.454030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.245869 (E_RNA) where: Base-Base interactions energy: -359.715 where: short stacking energy: -138.164 Base-Backbone interact. energy: -0.121 local terms energy: -131.409905 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -38.469 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -606.896927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.896927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.138321 (E_RNA) where: Base-Base interactions energy: -441.992 where: short stacking energy: -170.653 Base-Backbone interact. energy: -0.001 local terms energy: -165.145676 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -50.646 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: 9 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -594.203530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.203530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.453580 (E_RNA) where: Base-Base interactions energy: -425.429 where: short stacking energy: -169.888 Base-Backbone interact. energy: -0.293 local terms energy: -169.155771 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -35.057 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -595.436180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.436180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.593403 (E_RNA) where: Base-Base interactions energy: -437.801 where: short stacking energy: -172.296 Base-Backbone interact. energy: -0.001 local terms energy: -157.791404 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -51.827 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: 4 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -583.692075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.692075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.836140 (E_RNA) where: Base-Base interactions energy: -426.292 where: short stacking energy: -159.282 Base-Backbone interact. energy: -0.003 local terms energy: -157.540888 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -48.352 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: 2 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -574.180730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.180730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.632487 (E_RNA) where: Base-Base interactions energy: -423.713 where: short stacking energy: -160.790 Base-Backbone interact. energy: -0.002 local terms energy: -150.918040 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -47.434 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -576.649389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.649389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.989653 (E_RNA) where: Base-Base interactions energy: -421.799 where: short stacking energy: -158.936 Base-Backbone interact. energy: -0.001 local terms energy: -155.189255 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -34.536 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -47.402 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -559.658761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.658761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.881217 (E_RNA) where: Base-Base interactions energy: -408.325 where: short stacking energy: -154.120 Base-Backbone interact. energy: -0.005 local terms energy: -152.514711 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -48.009 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -559.859491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.859491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.533088 (E_RNA) where: Base-Base interactions energy: -411.567 where: short stacking energy: -155.984 Base-Backbone interact. energy: -0.002 local terms energy: -148.964065 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -47.033 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: 477 Temperature: 1.300000 Total energy: -551.002455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.002455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.585702 (E_RNA) where: Base-Base interactions energy: -407.820 where: short stacking energy: -157.110 Base-Backbone interact. energy: -0.068 local terms energy: -143.774090 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -48.976 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -502.724115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.724115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.059481 (E_RNA) where: Base-Base interactions energy: -382.428 where: short stacking energy: -142.520 Base-Backbone interact. energy: 0.170 local terms energy: -121.801523 where: bonds (distance) C4'-P energy: -7.316 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -40.047 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: 1, replica: 6 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -600.598596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.598596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.430974 (E_RNA) where: Base-Base interactions energy: -436.657 where: short stacking energy: -168.828 Base-Backbone interact. energy: -0.238 local terms energy: -164.535193 where: bonds (distance) C4'-P energy: -32.325 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -50.453 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: 2, replica: 9 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -599.500398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.500398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.986014 (E_RNA) where: Base-Base interactions energy: -439.282 where: short stacking energy: -168.362 Base-Backbone interact. energy: -0.007 local terms energy: -160.697476 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -35.621 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -51.837 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -586.560314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.560314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.245190 (E_RNA) where: Base-Base interactions energy: -422.051 where: short stacking energy: -162.675 Base-Backbone interact. energy: -0.158 local terms energy: -165.035852 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -50.119 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: 4, replica: 4 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -589.814124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.814124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.235948 (E_RNA) where: Base-Base interactions energy: -425.934 where: short stacking energy: -163.254 Base-Backbone interact. energy: -0.000 local terms energy: -164.301685 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -32.094 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -51.464 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: 7 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -583.476109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.476109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.910634 (E_RNA) where: Base-Base interactions energy: -429.856 where: short stacking energy: -160.109 Base-Backbone interact. energy: -0.001 local terms energy: -154.053485 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -50.393 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -570.389830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.389830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.678103 (E_RNA) where: Base-Base interactions energy: -420.048 where: short stacking energy: -154.495 Base-Backbone interact. energy: -0.004 local terms energy: -150.626683 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -47.847 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: 3 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -574.626297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.626297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.105719 (E_RNA) where: Base-Base interactions energy: -429.392 where: short stacking energy: -167.493 Base-Backbone interact. energy: -0.001 local terms energy: -145.712962 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -45.992 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -552.711375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.711375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.748114 (E_RNA) where: Base-Base interactions energy: -413.129 where: short stacking energy: -157.050 Base-Backbone interact. energy: -0.290 local terms energy: -139.329558 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -15.144 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -47.165 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: 9, replica: 8 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -537.028368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.028368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.457170 (E_RNA) where: Base-Base interactions energy: -398.416 where: short stacking energy: -151.367 Base-Backbone interact. energy: -0.707 local terms energy: -138.334208 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -48.404 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: 10, replica: 1 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -495.452167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.452167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.167567 (E_RNA) where: Base-Base interactions energy: -373.869 where: short stacking energy: -141.093 Base-Backbone interact. energy: 0.315 local terms energy: -122.613642 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -36.543 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -616.899821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.899821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.211466 (E_RNA) where: Base-Base interactions energy: -445.323 where: short stacking energy: -173.797 Base-Backbone interact. energy: -0.156 local terms energy: -171.732239 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -36.748 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -52.304 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: 479 Temperature: 0.950000 Total energy: -604.184805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.184805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.313651 (E_RNA) where: Base-Base interactions energy: -434.161 where: short stacking energy: -167.240 Base-Backbone interact. energy: -0.020 local terms energy: -170.132310 where: bonds (distance) C4'-P energy: -29.425 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -35.701 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -52.079 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: 10 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -596.999530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.999530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.531765 (E_RNA) where: Base-Base interactions energy: -435.051 where: short stacking energy: -164.239 Base-Backbone interact. energy: -0.000 local terms energy: -162.480324 where: bonds (distance) C4'-P energy: -31.301 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -51.805 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: 4, replica: 7 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -595.010273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.010273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.206642 (E_RNA) where: Base-Base interactions energy: -438.646 where: short stacking energy: -169.486 Base-Backbone interact. energy: -0.238 local terms energy: -156.322196 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -52.339 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: 5, replica: 4 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -583.910733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.910733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.321955 (E_RNA) where: Base-Base interactions energy: -433.573 where: short stacking energy: -165.841 Base-Backbone interact. energy: -0.001 local terms energy: -150.747946 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -48.943 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: 2 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -572.945126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.945126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.462492 (E_RNA) where: Base-Base interactions energy: -423.982 where: short stacking energy: -163.016 Base-Backbone interact. energy: -0.003 local terms energy: -149.477520 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -49.304 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: 7, replica: 3 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -561.400401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.400401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.736440 (E_RNA) where: Base-Base interactions energy: -416.340 where: short stacking energy: -163.086 Base-Backbone interact. energy: -0.215 local terms energy: -145.181813 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -47.393 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: 8, replica: 8 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -538.965017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.965017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.111626 (E_RNA) where: Base-Base interactions energy: -398.299 where: short stacking energy: -149.547 Base-Backbone interact. energy: -0.119 local terms energy: -141.460543 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -547.713696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.713696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.062960 (E_RNA) where: Base-Base interactions energy: -412.704 where: short stacking energy: -157.766 Base-Backbone interact. energy: -0.001 local terms energy: -136.973637 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -46.867 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.616 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -494.412795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.412795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.854342 (E_RNA) where: Base-Base interactions energy: -375.107 where: short stacking energy: -134.277 Base-Backbone interact. energy: 0.835 local terms energy: -120.582053 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -35.943 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: 1, replica: 6 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -610.787731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.787731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.901196 (E_RNA) where: Base-Base interactions energy: -446.117 where: short stacking energy: -174.814 Base-Backbone interact. energy: -0.453 local terms energy: -164.330784 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -49.789 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: 480 Temperature: 0.950000 Total energy: -612.405346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.405346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.787350 (E_RNA) where: Base-Base interactions energy: -444.483 where: short stacking energy: -173.495 Base-Backbone interact. energy: -0.001 local terms energy: -168.303985 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -51.671 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -593.410264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.410264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.723772 (E_RNA) where: Base-Base interactions energy: -436.928 where: short stacking energy: -171.463 Base-Backbone interact. energy: -0.002 local terms energy: -156.794181 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -48.964 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: 7 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -589.508714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.508714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.162285 (E_RNA) where: Base-Base interactions energy: -429.869 where: short stacking energy: -167.827 Base-Backbone interact. energy: -0.007 local terms energy: -160.285535 where: bonds (distance) C4'-P energy: -30.672 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -51.051 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: 2 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -578.887639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.887639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.398213 (E_RNA) where: Base-Base interactions energy: -433.333 where: short stacking energy: -169.999 Base-Backbone interact. energy: -0.015 local terms energy: -146.049529 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -49.473 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: 4 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -567.936850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.936850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.118474 (E_RNA) where: Base-Base interactions energy: -419.236 where: short stacking energy: -154.416 Base-Backbone interact. energy: -0.158 local terms energy: -148.724132 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -49.836 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: 7, replica: 8 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -558.686570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.686570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.383611 (E_RNA) where: Base-Base interactions energy: -404.071 where: short stacking energy: -158.242 Base-Backbone interact. energy: -0.047 local terms energy: -155.265320 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -46.579 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: 8, replica: 3 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -558.613147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.613147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.210610 (E_RNA) where: Base-Base interactions energy: -409.748 where: short stacking energy: -156.841 Base-Backbone interact. energy: -0.001 local terms energy: -149.461831 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -47.787 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -538.986862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.986862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.332859 (E_RNA) where: Base-Base interactions energy: -412.989 where: short stacking energy: -156.945 Base-Backbone interact. energy: -0.001 local terms energy: -127.804075 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -21.902 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.461 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -488.811647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.811647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.210643 (E_RNA) where: Base-Base interactions energy: -369.054 where: short stacking energy: -137.908 Base-Backbone interact. energy: 2.508 local terms energy: -125.664436 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -37.853 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: 1, replica: 6 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -614.013177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.013177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.161072 (E_RNA) where: Base-Base interactions energy: -450.348 where: short stacking energy: -175.594 Base-Backbone interact. energy: -0.001 local terms energy: -163.811969 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -50.585 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: 2, replica: 9 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -607.253644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.253644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.622569 (E_RNA) where: Base-Base interactions energy: -437.751 where: short stacking energy: -169.285 Base-Backbone interact. energy: -0.006 local terms energy: -169.865381 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -35.694 flat angles P-C4'-P energy: -27.680 tors. eta vs tors. theta energy: -51.460 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: 10 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -595.695002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.695002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.907680 (E_RNA) where: Base-Base interactions energy: -436.467 where: short stacking energy: -165.359 Base-Backbone interact. energy: -0.002 local terms energy: -159.438322 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -35.992 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -52.447 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -581.409429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.409429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.724682 (E_RNA) where: Base-Base interactions energy: -421.445 where: short stacking energy: -163.830 Base-Backbone interact. energy: 1.126 local terms energy: -161.404967 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -48.745 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: 5, replica: 7 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -584.742270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.742270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.242354 (E_RNA) where: Base-Base interactions energy: -420.635 where: short stacking energy: -160.161 Base-Backbone interact. energy: -0.002 local terms energy: -164.605952 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -565.383109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.383109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.593550 (E_RNA) where: Base-Base interactions energy: -412.323 where: short stacking energy: -156.410 Base-Backbone interact. energy: 0.031 local terms energy: -153.301207 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -49.575 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: 4 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -567.720538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.720538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.012582 (E_RNA) where: Base-Base interactions energy: -416.908 where: short stacking energy: -160.875 Base-Backbone interact. energy: -0.000 local terms energy: -152.141881 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.038 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -570.531758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.531758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.680320 (E_RNA) where: Base-Base interactions energy: -417.847 where: short stacking energy: -159.492 Base-Backbone interact. energy: -0.001 local terms energy: -152.831577 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -46.620 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: 9, replica: 5 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -542.437410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.437410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.893892 (E_RNA) where: Base-Base interactions energy: -416.324 where: short stacking energy: -161.218 Base-Backbone interact. energy: -0.002 local terms energy: -128.159149 where: bonds (distance) C4'-P energy: -14.297 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -47.294 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.592 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -499.968191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.968191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.751210 (E_RNA) where: Base-Base interactions energy: -377.290 where: short stacking energy: -140.413 Base-Backbone interact. energy: 1.622 local terms energy: -125.082292 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -35.160 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: 1, replica: 9 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -606.171233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.171233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.333577 (E_RNA) where: Base-Base interactions energy: -438.251 where: short stacking energy: -165.682 Base-Backbone interact. energy: -0.163 local terms energy: -168.490287 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -32.516 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -48.514 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -594.971611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.971611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.061541 (E_RNA) where: Base-Base interactions energy: -440.394 where: short stacking energy: -169.384 Base-Backbone interact. energy: -0.291 local terms energy: -154.376331 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -50.493 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: 2 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -594.331978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.331978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.939780 (E_RNA) where: Base-Base interactions energy: -427.518 where: short stacking energy: -165.876 Base-Backbone interact. energy: -0.009 local terms energy: -167.412689 where: bonds (distance) C4'-P energy: -32.237 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -50.975 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: 10 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -583.488345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.488345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.935786 (E_RNA) where: Base-Base interactions energy: -422.304 where: short stacking energy: -163.625 Base-Backbone interact. energy: -0.531 local terms energy: -161.101070 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -50.093 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: 7 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -580.218074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.218074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.354926 (E_RNA) where: Base-Base interactions energy: -437.964 where: short stacking energy: -170.348 Base-Backbone interact. energy: -0.006 local terms energy: -142.385457 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -48.564 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: 8 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -559.832576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.832576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.314687 (E_RNA) where: Base-Base interactions energy: -410.774 where: short stacking energy: -150.843 Base-Backbone interact. energy: -0.058 local terms energy: -149.483299 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -48.672 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: 4 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -568.926467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.926467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.359567 (E_RNA) where: Base-Base interactions energy: -419.726 where: short stacking energy: -163.029 Base-Backbone interact. energy: -0.002 local terms energy: -149.999945 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -557.459275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.459275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.630150 (E_RNA) where: Base-Base interactions energy: -425.041 where: short stacking energy: -164.594 Base-Backbone interact. energy: -0.003 local terms energy: -132.586151 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -46.779 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: 9, replica: 5 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -556.315988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.315988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.828941 (E_RNA) where: Base-Base interactions energy: -411.053 where: short stacking energy: -159.026 Base-Backbone interact. energy: -0.001 local terms energy: -146.196256 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -46.727 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -490.279654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.279654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.580748 (E_RNA) where: Base-Base interactions energy: -375.587 where: short stacking energy: -135.410 Base-Backbone interact. energy: 3.591 local terms energy: -119.584856 where: bonds (distance) C4'-P energy: -14.895 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -40.899 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: 1, replica: 9 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -599.383251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.383251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.739733 (E_RNA) where: Base-Base interactions energy: -439.468 where: short stacking energy: -168.011 Base-Backbone interact. energy: -0.003 local terms energy: -161.076034 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -588.228125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.228125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.951290 (E_RNA) where: Base-Base interactions energy: -429.231 where: short stacking energy: -170.107 Base-Backbone interact. energy: -0.010 local terms energy: -159.709550 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -34.816 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -47.356 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: 6 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -592.286359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.286359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.327532 (E_RNA) where: Base-Base interactions energy: -438.723 where: short stacking energy: -167.983 Base-Backbone interact. energy: -0.001 local terms energy: -153.603986 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -49.420 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: 4, replica: 7 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -589.012341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.012341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.311299 (E_RNA) where: Base-Base interactions energy: -431.935 where: short stacking energy: -168.953 Base-Backbone interact. energy: -0.002 local terms energy: -157.373790 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -50.034 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: 10 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -588.159926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.159926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.312001 (E_RNA) where: Base-Base interactions energy: -435.461 where: short stacking energy: -174.235 Base-Backbone interact. energy: -0.002 local terms energy: -152.848925 where: bonds (distance) C4'-P energy: -21.757 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -34.876 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -48.875 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: 6, replica: 4 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -570.394123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.394123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.958530 (E_RNA) where: Base-Base interactions energy: -415.436 where: short stacking energy: -162.441 Base-Backbone interact. energy: -0.001 local terms energy: -155.521717 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -50.050 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: 8 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -548.997536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.997536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.572758 (E_RNA) where: Base-Base interactions energy: -402.662 where: short stacking energy: -152.115 Base-Backbone interact. energy: -0.236 local terms energy: -148.372903 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -48.091 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.699 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -555.784774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.784774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.993206 (E_RNA) where: Base-Base interactions energy: -423.900 where: short stacking energy: -161.673 Base-Backbone interact. energy: -0.232 local terms energy: -133.181351 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -43.764 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -558.518939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.518939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.871118 (E_RNA) where: Base-Base interactions energy: -420.172 where: short stacking energy: -157.988 Base-Backbone interact. energy: -0.001 local terms energy: -138.698270 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -49.061 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: 10, replica: 1 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -459.046705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.046705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.477824 (E_RNA) where: Base-Base interactions energy: -352.473 where: short stacking energy: -122.681 Base-Backbone interact. energy: -0.466 local terms energy: -106.538864 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -12.081 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -27.965 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: 1, replica: 2 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -602.583133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.583133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.096112 (E_RNA) where: Base-Base interactions energy: -439.968 where: short stacking energy: -169.918 Base-Backbone interact. energy: -0.380 local terms energy: -162.748641 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -49.038 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: 2, replica: 9 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -593.525226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.525226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.699068 (E_RNA) where: Base-Base interactions energy: -435.494 where: short stacking energy: -165.182 Base-Backbone interact. energy: -0.001 local terms energy: -158.946868 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -608.132471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.132471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.688436 (E_RNA) where: Base-Base interactions energy: -441.735 where: short stacking energy: -173.436 Base-Backbone interact. energy: -0.000 local terms energy: -166.953285 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -35.816 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -50.544 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: 4, replica: 6 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -581.141055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.141055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.374278 (E_RNA) where: Base-Base interactions energy: -425.999 where: short stacking energy: -161.808 Base-Backbone interact. energy: -0.001 local terms energy: -155.374617 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -49.713 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -581.277980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.277980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.995498 (E_RNA) where: Base-Base interactions energy: -423.642 where: short stacking energy: -163.424 Base-Backbone interact. energy: -0.003 local terms energy: -158.350418 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -51.629 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: 4 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -572.087324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.087324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.813079 (E_RNA) where: Base-Base interactions energy: -429.221 where: short stacking energy: -169.454 Base-Backbone interact. energy: -0.216 local terms energy: -143.375773 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -47.421 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -532.472985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.472985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.863654 (E_RNA) where: Base-Base interactions energy: -397.155 where: short stacking energy: -146.542 Base-Backbone interact. energy: -0.324 local terms energy: -135.384392 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -41.801 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: 8, replica: 5 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -554.372118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.372118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.654857 (E_RNA) where: Base-Base interactions energy: -403.992 where: short stacking energy: -147.456 Base-Backbone interact. energy: -0.004 local terms energy: -150.658536 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -49.211 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: 9, replica: 3 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -542.625646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.625646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.042802 (E_RNA) where: Base-Base interactions energy: -407.127 where: short stacking energy: -153.845 Base-Backbone interact. energy: -0.001 local terms energy: -135.914583 where: bonds (distance) C4'-P energy: -14.119 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -45.724 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: 10, replica: 1 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -483.776415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.776415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.938109 (E_RNA) where: Base-Base interactions energy: -358.276 where: short stacking energy: -135.434 Base-Backbone interact. energy: -0.750 local terms energy: -125.912971 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -36.979 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: 1, replica: 2 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -607.840052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.840052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.219224 (E_RNA) where: Base-Base interactions energy: -443.543 where: short stacking energy: -175.745 Base-Backbone interact. energy: -0.001 local terms energy: -164.675003 where: bonds (distance) C4'-P energy: -30.756 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -608.144764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.144764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.510413 (E_RNA) where: Base-Base interactions energy: -438.963 where: short stacking energy: -169.936 Base-Backbone interact. energy: -0.004 local terms energy: -169.543419 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -27.107 tors. eta vs tors. theta energy: -49.763 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: 9 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -585.081230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.081230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.753570 (E_RNA) where: Base-Base interactions energy: -424.699 where: short stacking energy: -164.484 Base-Backbone interact. energy: -0.001 local terms energy: -161.053664 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -28.276 tors. eta vs tors. theta energy: -51.202 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -589.789545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.789545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.190779 (E_RNA) where: Base-Base interactions energy: -434.500 where: short stacking energy: -166.719 Base-Backbone interact. energy: -0.001 local terms energy: -155.689295 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -571.819168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.819168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.599122 (E_RNA) where: Base-Base interactions energy: -422.306 where: short stacking energy: -164.045 Base-Backbone interact. energy: -0.000 local terms energy: -150.292602 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -49.144 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: 6, replica: 8 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -559.684950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.684950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.048670 (E_RNA) where: Base-Base interactions energy: -420.389 where: short stacking energy: -158.847 Base-Backbone interact. energy: -0.135 local terms energy: -139.524469 where: bonds (distance) C4'-P energy: -31.279 bonds (distance) P-C4' energy: -18.053 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -44.116 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: 7, replica: 4 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -566.319805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.319805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.510389 (E_RNA) where: Base-Base interactions energy: -413.947 where: short stacking energy: -154.295 Base-Backbone interact. energy: -0.002 local terms energy: -152.560921 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -49.284 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: 8, replica: 3 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -558.054033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.054033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.793023 (E_RNA) where: Base-Base interactions energy: -416.901 where: short stacking energy: -160.188 Base-Backbone interact. energy: -0.291 local terms energy: -141.601730 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -47.333 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: 9, replica: 5 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -549.924652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.924652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.521673 (E_RNA) where: Base-Base interactions energy: -395.509 where: short stacking energy: -146.382 Base-Backbone interact. energy: -0.024 local terms energy: -154.988030 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -44.836 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -487.849604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.849604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.485533 (E_RNA) where: Base-Base interactions energy: -361.584 where: short stacking energy: -131.532 Base-Backbone interact. energy: -0.772 local terms energy: -128.129632 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -21.895 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -35.695 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: 1, replica: 7 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -614.432124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.432124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.517749 (E_RNA) where: Base-Base interactions energy: -440.068 where: short stacking energy: -170.954 Base-Backbone interact. energy: -0.003 local terms energy: -174.446861 where: bonds (distance) C4'-P energy: -28.849 bonds (distance) P-C4' energy: -31.088 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -28.167 tors. eta vs tors. theta energy: -51.434 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -598.350133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.350133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.905825 (E_RNA) where: Base-Base interactions energy: -441.563 where: short stacking energy: -172.296 Base-Backbone interact. energy: -0.156 local terms energy: -157.186462 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -50.564 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: 9 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -590.581918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.581918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.810367 (E_RNA) where: Base-Base interactions energy: -435.264 where: short stacking energy: -165.764 Base-Backbone interact. energy: -0.001 local terms energy: -155.545339 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -47.914 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: 4, replica: 10 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -584.162412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.162412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.538312 (E_RNA) where: Base-Base interactions energy: -423.793 where: short stacking energy: -158.542 Base-Backbone interact. energy: -0.158 local terms energy: -160.587900 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -49.069 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: 6 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -580.369149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.369149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.731276 (E_RNA) where: Base-Base interactions energy: -429.800 where: short stacking energy: -170.367 Base-Backbone interact. energy: -0.003 local terms energy: -150.928563 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -49.489 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: 8 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -554.259971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.259971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.657709 (E_RNA) where: Base-Base interactions energy: -403.313 where: short stacking energy: -152.552 Base-Backbone interact. energy: -0.187 local terms energy: -151.157803 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: -45.276 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: 7, replica: 4 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -565.459918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.459918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.596368 (E_RNA) where: Base-Base interactions energy: -422.496 where: short stacking energy: -161.160 Base-Backbone interact. energy: -0.280 local terms energy: -142.820079 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -48.687 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: 8, replica: 3 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -554.670701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.670701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.250917 (E_RNA) where: Base-Base interactions energy: -406.549 where: short stacking energy: -160.994 Base-Backbone interact. energy: -0.007 local terms energy: -148.694976 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -45.863 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: 9, replica: 1 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -486.694020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.694020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.282315 (E_RNA) where: Base-Base interactions energy: -355.351 where: short stacking energy: -122.770 Base-Backbone interact. energy: -0.410 local terms energy: -131.521414 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -36.634 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: 10, replica: 5 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -534.237558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.237558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.818598 (E_RNA) where: Base-Base interactions energy: -408.998 where: short stacking energy: -156.633 Base-Backbone interact. energy: -0.022 local terms energy: -125.799262 where: bonds (distance) C4'-P energy: -9.147 bonds (distance) P-C4' energy: -18.909 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -45.841 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: 1, replica: 7 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -611.516456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.516456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.637355 (E_RNA) where: Base-Base interactions energy: -446.297 where: short stacking energy: -173.406 Base-Backbone interact. energy: -0.001 local terms energy: -165.340025 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -51.819 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: 487 Temperature: 0.950000 Total energy: -603.718701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.718701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.994214 (E_RNA) where: Base-Base interactions energy: -440.969 where: short stacking energy: -170.756 Base-Backbone interact. energy: -0.002 local terms energy: -163.023354 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -48.393 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: 2 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -597.478739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.478739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.772563 (E_RNA) where: Base-Base interactions energy: -437.377 where: short stacking energy: -168.319 Base-Backbone interact. energy: -0.015 local terms energy: -160.380714 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -34.814 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -50.637 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: 6 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -586.468033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.468033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.689997 (E_RNA) where: Base-Base interactions energy: -437.007 where: short stacking energy: -173.253 Base-Backbone interact. energy: -0.123 local terms energy: -149.560712 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -49.124 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: 10 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -577.821875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.821875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.239099 (E_RNA) where: Base-Base interactions energy: -418.949 where: short stacking energy: -164.575 Base-Backbone interact. energy: -0.001 local terms energy: -159.289426 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -48.025 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -566.185875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.185875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.292277 (E_RNA) where: Base-Base interactions energy: -412.766 where: short stacking energy: -159.355 Base-Backbone interact. energy: -0.001 local terms energy: -153.525537 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -49.541 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: 7, replica: 8 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -538.430904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.430904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.758144 (E_RNA) where: Base-Base interactions energy: -401.238 where: short stacking energy: -149.038 Base-Backbone interact. energy: -0.237 local terms energy: -137.282534 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -42.774 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: 8, replica: 3 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -568.434159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.434159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.684312 (E_RNA) where: Base-Base interactions energy: -418.841 where: short stacking energy: -162.623 Base-Backbone interact. energy: -0.001 local terms energy: -149.843063 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -47.645 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: 9, replica: 1 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -491.996414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.996414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.534803 (E_RNA) where: Base-Base interactions energy: -377.072 where: short stacking energy: -144.326 Base-Backbone interact. energy: 0.692 local terms energy: -120.155476 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -21.809 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -38.129 Dist. restrs. and SS energy: 4.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -550.083271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.083271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.734189 (E_RNA) where: Base-Base interactions energy: -408.668 where: short stacking energy: -152.841 Base-Backbone interact. energy: -0.139 local terms energy: -141.927415 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -47.347 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) out arg RESULTS//1/ID_30-048ddfda_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 7 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -603.905768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.905768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.186066 (E_RNA) where: Base-Base interactions energy: -432.658 where: short stacking energy: -169.099 Base-Backbone interact. energy: -0.002 local terms energy: -171.525691 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -52.214 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -607.552854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.552854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.780946 (E_RNA) where: Base-Base interactions energy: -439.393 where: short stacking energy: -168.922 Base-Backbone interact. energy: -0.001 local terms energy: -168.387147 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -51.083 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: 6 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -594.704049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.704049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.902846 (E_RNA) where: Base-Base interactions energy: -434.382 where: short stacking energy: -167.534 Base-Backbone interact. energy: -0.123 local terms energy: -160.397801 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -51.043 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -579.926570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.926570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.416184 (E_RNA) where: Base-Base interactions energy: -427.713 where: short stacking energy: -168.563 Base-Backbone interact. energy: -0.005 local terms energy: -152.698485 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -48.340 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: 5, replica: 10 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -581.429132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.429132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.830783 (E_RNA) where: Base-Base interactions energy: -428.842 where: short stacking energy: -166.596 Base-Backbone interact. energy: -0.003 local terms energy: -152.985208 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -49.362 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: 4 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -567.578209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.578209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.873758 (E_RNA) where: Base-Base interactions energy: -421.082 where: short stacking energy: -164.560 Base-Backbone interact. energy: -0.149 local terms energy: -146.643283 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -50.735 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -567.854966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.854966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.138590 (E_RNA) where: Base-Base interactions energy: -415.631 where: short stacking energy: -166.016 Base-Backbone interact. energy: -0.001 local terms energy: -152.507024 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -49.109 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: 8, replica: 8 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -537.334382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.334382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.845498 (E_RNA) where: Base-Base interactions energy: -412.224 where: short stacking energy: -149.701 Base-Backbone interact. energy: 1.512 local terms energy: -127.134132 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -45.463 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: 9, replica: 5 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -558.728948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.728948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.266959 (E_RNA) where: Base-Base interactions energy: -413.946 where: short stacking energy: -156.197 Base-Backbone interact. energy: -0.003 local terms energy: -146.237189 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -494.035384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.035384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.754342 (E_RNA) where: Base-Base interactions energy: -368.664 where: short stacking energy: -133.479 Base-Backbone interact. energy: 0.448 local terms energy: -126.539315 where: bonds (distance) C4'-P energy: -15.483 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -39.300 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 7 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -600.369392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.369392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.655380 (E_RNA) where: Base-Base interactions energy: -431.580 where: short stacking energy: -167.002 Base-Backbone interact. energy: -0.001 local terms energy: -169.074515 where: bonds (distance) C4'-P energy: -33.295 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -50.290 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: 9 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -598.783790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.783790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.146800 (E_RNA) where: Base-Base interactions energy: -434.705 where: short stacking energy: -169.307 Base-Backbone interact. energy: -0.003 local terms energy: -164.438585 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -596.366441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.366441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.783324 (E_RNA) where: Base-Base interactions energy: -437.783 where: short stacking energy: -169.321 Base-Backbone interact. energy: -0.001 local terms energy: -158.999087 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -35.575 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -49.194 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: 4, replica: 2 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -597.248059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.248059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.403478 (E_RNA) where: Base-Base interactions energy: -429.395 where: short stacking energy: -162.383 Base-Backbone interact. energy: -0.001 local terms energy: -168.117482 where: bonds (distance) C4'-P energy: -30.831 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -51.101 Dist. restrs. and SS energy: 0.155 (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: 10 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -589.539115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.539115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.764066 (E_RNA) where: Base-Base interactions energy: -431.915 where: short stacking energy: -168.857 Base-Backbone interact. energy: -0.001 local terms energy: -157.848298 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -34.388 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -50.444 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: 6, replica: 3 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -567.501817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.501817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.143991 (E_RNA) where: Base-Base interactions energy: -418.889 where: short stacking energy: -161.310 Base-Backbone interact. energy: -0.001 local terms energy: -149.285339 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -48.577 Dist. restrs. and SS energy: 0.642 (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: 4 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -564.961104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.961104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.287505 (E_RNA) where: Base-Base interactions energy: -417.944 where: short stacking energy: -159.370 Base-Backbone interact. energy: -0.733 local terms energy: -149.753319 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -48.224 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.143 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -544.218227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.218227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.494336 (E_RNA) where: Base-Base interactions energy: -406.333 where: short stacking energy: -158.886 Base-Backbone interact. energy: -0.005 local terms energy: -138.915492 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -17.824 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -48.735 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -522.763660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.763660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.213543 (E_RNA) where: Base-Base interactions energy: -381.414 where: short stacking energy: -148.127 Base-Backbone interact. energy: -0.092 local terms energy: -142.707816 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -46.635 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: 1 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -494.037470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.037470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.941398 (E_RNA) where: Base-Base interactions energy: -379.862 where: short stacking energy: -134.373 Base-Backbone interact. energy: -0.252 local terms energy: -118.826814 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -35.427 Dist. restrs. and SS energy: 4.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)